S-benzyl benzenecarbothioate

C14H12OS — CID 25954

IUPACS-benzyl benzenecarbothioate
SMILESO=C(SCc1ccccc1)c1ccccc1
InChIInChI=1S/C14H12OS/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyIXTYVGVNWHFZBK-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.76
Rot. Bonds3

About S-benzyl benzenecarbothioate

S-benzyl benzenecarbothioate (PubChem CID 25954) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is S-benzyl benzenecarbothioate.

Molecular Properties

Compound NameS-benzyl benzenecarbothioate
PubChem CID25954
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC NameS-benzyl benzenecarbothioate
SMILESO=C(SCc1ccccc1)c1ccccc1
InChIInChI=1S/C14H12OS/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyIXTYVGVNWHFZBK-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-benzyl benzenecarbothioate?
The IUPAC name of S-benzyl benzenecarbothioate (CID 25954) is S-benzyl benzenecarbothioate.
What is the SMILES notation for S-benzyl benzenecarbothioate?
The canonical SMILES for S-benzyl benzenecarbothioate is O=C(SCc1ccccc1)c1ccccc1.
What is the InChIKey of S-benzyl benzenecarbothioate?
The InChIKey is IXTYVGVNWHFZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2.
What are the key properties of S-benzyl benzenecarbothioate?
S-benzyl benzenecarbothioate has a molecular weight of 228.32 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl benzenecarbothioate is sourced from PubChem (CID 25954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).