Dodecyl methyl sulfide - CAS 3698-89-3

Catalog:	BB023166
Product Name:	Dodecyl methyl sulfide
CAS:	3698-89-3
Synonyms:	1-methylsulfanyldodecane

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Computed Properties

IUPAC Name:	1-methylsulfanyldodecane
Description:	Dodecyl methyl sulfide (CAS# 3698-89-3) is a useful research chemical compound.
Molecular Weight:	216.43
Molecular Formula:	C13H28S
Canonical SMILES:	CCCCCCCCCCCCSC
InChI:	InChI=1S/C13H28S/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h3-13H2,1-2H3
InChI Key:	KJWHJDGMOQJLGF-UHFFFAOYSA-N
Boiling Point:	110 °C (0.2 mmHg)
Purity:	> 98.0 % (GC)
Density:	0.816 g/cm³
Appearance:	Colorless to yellow liquid
LogP:	5.27030

Publication Number	Title	Priority Date
CN-113372249-A	Method for catalytic synthesis of n-dodecyl methyl sulfide	20210527
WO-2021105376-A1	Improved process for preparing unsymmetrical dialkyl sulfides	20191128
WO-2021048212-A1	Improved process for preparing epoxides from aldehydes or ketones	20190912
WO-2021035214-A1	Nucleoside prodrugs and uses related thereto	20190822
US-2021017170-A1	Processes for preparing toll-like receptor modulator compounds	20190628

PMID	Publication Date	Title	Journal
15976856	20050707	New odourless protocols for efficient Pauson-Khand annulations	Organic & biomolecular chemistry

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GHS Hazard Statement:	H304 (14.41%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]
Precautionary Statement:	P264, P273, P280, P301+P310, P302+P352, P305+P351+P338, P310, P321, P331, P332+P313, P362, P391, P405, and P501
Signal Word:	Danger

Complexity:	91.2
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	216.19117207
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	216.19117207
Rotatable Bond Count:	11
Topological Polar Surface Area:	25.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	6.5