2-(benzenesulfinylmethyl)-1,3-oxathiane

C11H14O2S2 — CID 86038140

IUPAC2-(benzenesulfinylmethyl)-1,3-oxathiane
SMILESO=S(CC1OCCCS1)c1ccccc1
InChIInChI=1S/C11H14O2S2/c12-15(10-5-2-1-3-6-10)9-11-13-7-4-8-14-11/h1-3,5-6,11H,4,7-9H2
InChIKeySQBVPZHKDPBJTB-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.27
Rot. Bonds3

About 2-(benzenesulfinylmethyl)-1,3-oxathiane

2-(benzenesulfinylmethyl)-1,3-oxathiane (PubChem CID 86038140) has the molecular formula C11H14O2S2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-(benzenesulfinylmethyl)-1,3-oxathiane.

Molecular Properties

Compound Name2-(benzenesulfinylmethyl)-1,3-oxathiane
PubChem CID86038140
Molecular FormulaC11H14O2S2
Molecular Weight242.36 g/mol
Exact Mass242.04
IUPAC Name2-(benzenesulfinylmethyl)-1,3-oxathiane
SMILESO=S(CC1OCCCS1)c1ccccc1
InChIInChI=1S/C11H14O2S2/c12-15(10-5-2-1-3-6-10)9-11-13-7-4-8-14-11/h1-3,5-6,11H,4,7-9H2
InChIKeySQBVPZHKDPBJTB-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(benzenesulfinylmethyl)-1,3-oxathiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(benzenesulfinylmethyl)oxirane
CID 130493494
4-(benzenesulfinylmethyl)-1,3-dioxolane-2-carbaldehyde
CID 174760212
2-[(4-phenoxyphenyl)sulfinylmethyl]thiirane
CID 44513269
1,3-oxathian-2-yl(diphenyl)methanol
CID 13409795
4-(cyclobutylmethylsulfinyl)benzoic acid
CID 65457922
2-(oxan-2-ylmethylsulfinyl)aniline
CID 61368624
4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid
CID 79228434
(1R)-2-(benzenesulfinyl)-1-cyclopentylethanol
CID 167596869
4-[2-(oxolan-2-yl)ethylsulfinyl]aniline
CID 65166256
2-[(S)-phenylsulfinyl]ethanamine
CID 51410895
(7Z)-7-[2-(benzenesulfinyl)ethylidene]bicyclo[4.2.0]octane
CID 177432838
2-[(2-methyl-1,3-dithian-5-yl)methyl]-1,3-oxathiane
CID 154527886

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinylmethyl)-1,3-oxathiane?
The IUPAC name of 2-(benzenesulfinylmethyl)-1,3-oxathiane (CID 86038140) is 2-(benzenesulfinylmethyl)-1,3-oxathiane.
What is the SMILES notation for 2-(benzenesulfinylmethyl)-1,3-oxathiane?
The canonical SMILES for 2-(benzenesulfinylmethyl)-1,3-oxathiane is O=S(CC1OCCCS1)c1ccccc1.
What is the InChIKey of 2-(benzenesulfinylmethyl)-1,3-oxathiane?
The InChIKey is SQBVPZHKDPBJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S2/c12-15(10-5-2-1-3-6-10)9-11-13-7-4-8-14-11/h1-3,5-6,11H,4,7-9H2.
What are the key properties of 2-(benzenesulfinylmethyl)-1,3-oxathiane?
2-(benzenesulfinylmethyl)-1,3-oxathiane has a molecular weight of 242.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinylmethyl)-1,3-oxathiane is sourced from PubChem (CID 86038140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).