S-(4-methylphenyl) benzenecarbothioate

C14H12OS — CID 25207

IUPACS-(4-methylphenyl) benzenecarbothioate
SMILESCc1ccc(SC(=O)c2ccccc2)cc1
InChIInChI=1S/C14H12OS/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyKMGHFAGCHUDSMG-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.93
Rot. Bonds2

About S-(4-methylphenyl) benzenecarbothioate

S-(4-methylphenyl) benzenecarbothioate (PubChem CID 25207) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is S-(4-methylphenyl) benzenecarbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) benzenecarbothioate
PubChem CID25207
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC NameS-(4-methylphenyl) benzenecarbothioate
SMILESCc1ccc(SC(=O)c2ccccc2)cc1
InChIInChI=1S/C14H12OS/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyKMGHFAGCHUDSMG-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.93
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-(4-methylphenyl) benzenecarbothioate?
The IUPAC name of S-(4-methylphenyl) benzenecarbothioate (CID 25207) is S-(4-methylphenyl) benzenecarbothioate.
What is the SMILES notation for S-(4-methylphenyl) benzenecarbothioate?
The canonical SMILES for S-(4-methylphenyl) benzenecarbothioate is Cc1ccc(SC(=O)c2ccccc2)cc1.
What is the InChIKey of S-(4-methylphenyl) benzenecarbothioate?
The InChIKey is KMGHFAGCHUDSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of S-(4-methylphenyl) benzenecarbothioate?
S-(4-methylphenyl) benzenecarbothioate has a molecular weight of 228.32 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) benzenecarbothioate is sourced from PubChem (CID 25207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).