2-Methylbenzo[b]thiophen-3(2H)-one 1,1-Dioxide - CAS 16957-79-2
Catalog: |
BB012560 |
Product Name: |
2-Methylbenzo[b]thiophen-3(2H)-one 1,1-Dioxide |
CAS: |
16957-79-2 |
Synonyms: |
2-methyl-1,1-dioxo-1-benzothiophen-3-one; 2-methyl-1,1-dioxo-1-benzothiophen-3-one |
IUPAC Name: | 2-methyl-1,1-dioxo-1-benzothiophen-3-one |
Description: | 2-Methylbenzo[b]thiophen-3(2H)-one 1,1-Dioxide (CAS# 16957-79-2 ) is a useful research chemical. |
Molecular Weight: | 196.22 |
Molecular Formula: | C9H8O3S |
Canonical SMILES: | CC1C(=O)C2=CC=CC=C2S1(=O)=O |
InChI: | InChI=1S/C9H8O3S/c1-6-9(10)7-4-2-3-5-8(7)13(6,11)12/h2-6H,1H3 |
InChI Key: | MQLDRFDZRIIXAS-UHFFFAOYSA-N |
LogP: | 2.12590 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
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Complexity: | 325 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 196.01941529 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 196.01941529 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 59.6 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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