tert-Butyl methyl sulfide - CAS 6163-64-0

Catalog:	BB031206
Product Name:	tert-Butyl methyl sulfide
CAS:	6163-64-0
Synonyms:	2-methyl-2-methylsulfanylpropane

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Computed Properties

IUPAC Name:	2-methyl-2-methylsulfanylpropane
Description:	tert-Butyl methyl sulfide (CAS# 6163-64-0) is a useful research chemical.
Molecular Weight:	104.21
Molecular Formula:	C5H12S
Canonical SMILES:	CC(C)(C)SC
InChI:	InChI=1S/C5H12S/c1-5(2,3)6-4/h1-4H3
InChI Key:	CJFVCTVYZFTORU-UHFFFAOYSA-N
Boiling Point:	101-102 ℃ (lit.)
Purity:	95 %
Density:	0.826 g/mL at 25 ℃ (lit.)
Storage:	Flammables area
MDL:	MFCD00008840
LogP:	2.14790

Publication Number	Title	Priority Date
CN-214400397-U	Liquefied gas MTBE extraction desulfurization equipment	20210115
EP-3882329-A1	Process for removal of sulfur and other impurities from olefinic liquefied petroleum gas	20200318
US-2021292670-A1	Process for removal of sulfur and other impurities from olefinic liquefied petroleum gas	20200318
AU-2020100331-A4	Novel biodiesel desulfurization method	20200306
FR-3097232-A1	SELECTIVE PROCESS FOR PREPARATION OF SULFOXIDES BY ENZYMATIC CATALYSIS	20190617

PMID	Publication Date	Title	Journal
21879132	20111107	Alloxazine-cyclodextrin conjugates for organocatalytic enantioselective sulfoxidations	Organic & biomolecular chemistry

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Related Functional Groups

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[874-87-3]
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GHS Hazard Statement:	H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	33.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	104.06597156
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	104.06597156
Rotatable Bond Count:	1
Topological Polar Surface Area:	25.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9