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

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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).