S-(oxiran-2-ylmethyl) benzenecarbothioate

C10H10O2S — CID 21321039

IUPACS-(oxiran-2-ylmethyl) benzenecarbothioate
SMILESO=C(SCC1CO1)c1ccccc1
InChIInChI=1S/C10H10O2S/c11-10(13-7-9-6-12-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyBGQZKEMPGYRMQM-UHFFFAOYSA-N
MW194.26 g/mol
LogP1.96
Rot. Bonds3

About S-(oxiran-2-ylmethyl) benzenecarbothioate

S-(oxiran-2-ylmethyl) benzenecarbothioate (PubChem CID 21321039) has the molecular formula C10H10O2S and a molecular weight of 194.26 g/mol. Its IUPAC name is S-(oxiran-2-ylmethyl) benzenecarbothioate.

Molecular Properties

Compound NameS-(oxiran-2-ylmethyl) benzenecarbothioate
PubChem CID21321039
Molecular FormulaC10H10O2S
Molecular Weight194.26 g/mol
Exact Mass194.04
IUPAC NameS-(oxiran-2-ylmethyl) benzenecarbothioate
SMILESO=C(SCC1CO1)c1ccccc1
InChIInChI=1S/C10H10O2S/c11-10(13-7-9-6-12-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyBGQZKEMPGYRMQM-UHFFFAOYSA-N
XLogP1.96
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(oxiran-2-ylmethyl) benzenecarbothioate?
The IUPAC name of S-(oxiran-2-ylmethyl) benzenecarbothioate (CID 21321039) is S-(oxiran-2-ylmethyl) benzenecarbothioate.
What is the SMILES notation for S-(oxiran-2-ylmethyl) benzenecarbothioate?
The canonical SMILES for S-(oxiran-2-ylmethyl) benzenecarbothioate is O=C(SCC1CO1)c1ccccc1.
What is the InChIKey of S-(oxiran-2-ylmethyl) benzenecarbothioate?
The InChIKey is BGQZKEMPGYRMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c11-10(13-7-9-6-12-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of S-(oxiran-2-ylmethyl) benzenecarbothioate?
S-(oxiran-2-ylmethyl) benzenecarbothioate has a molecular weight of 194.26 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(oxiran-2-ylmethyl) benzenecarbothioate is sourced from PubChem (CID 21321039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).