2-(benzenesulfonylmethyl)thiirane

C9H10O2S2 — CID 15921047

IUPAC2-(benzenesulfonylmethyl)thiirane
SMILESO=S(=O)(CC1CS1)c1ccccc1
InChIInChI=1S/C9H10O2S2/c10-13(11,7-8-6-12-8)9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyHVODOKLFAPDIBQ-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.58
Rot. Bonds3

About 2-(benzenesulfonylmethyl)thiirane

2-(benzenesulfonylmethyl)thiirane (PubChem CID 15921047) has the molecular formula C9H10O2S2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)thiirane.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)thiirane
PubChem CID15921047
Molecular FormulaC9H10O2S2
Molecular Weight214.31 g/mol
Exact Mass214.01
IUPAC Name2-(benzenesulfonylmethyl)thiirane
SMILESO=S(=O)(CC1CS1)c1ccccc1
InChIInChI=1S/C9H10O2S2/c10-13(11,7-8-6-12-8)9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyHVODOKLFAPDIBQ-UHFFFAOYSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)thiirane?
The IUPAC name of 2-(benzenesulfonylmethyl)thiirane (CID 15921047) is 2-(benzenesulfonylmethyl)thiirane.
What is the SMILES notation for 2-(benzenesulfonylmethyl)thiirane?
The canonical SMILES for 2-(benzenesulfonylmethyl)thiirane is O=S(=O)(CC1CS1)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)thiirane?
The InChIKey is HVODOKLFAPDIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S2/c10-13(11,7-8-6-12-8)9-4-2-1-3-5-9/h1-5,8H,6-7H2.
What are the key properties of 2-(benzenesulfonylmethyl)thiirane?
2-(benzenesulfonylmethyl)thiirane has a molecular weight of 214.31 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)thiirane is sourced from PubChem (CID 15921047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).