O-[1-(4-methylsulfanylphenyl)ethyl] benzenecarbothioate

C16H16OS2 — CID 101050410

IUPACO-[1-(4-methylsulfanylphenyl)ethyl] benzenecarbothioate
SMILESCSc1ccc(C(C)OC(=S)c2ccccc2)cc1
InChIInChI=1S/C16H16OS2/c1-12(13-8-10-15(19-2)11-9-13)17-16(18)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyMCJCVXHTZZIBLK-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.86
Rot. Bonds4

About O-[1-(4-methylsulfanylphenyl)ethyl] benzenecarbothioate

O-[1-(4-methylsulfanylphenyl)ethyl] benzenecarbothioate (PubChem CID 101050410) has the molecular formula C16H16OS2 and a molecular weight of 288.44 g/mol. Its IUPAC name is O-[1-(4-methylsulfanylphenyl)ethyl] benzenecarbothioate.

Molecular Properties

Compound NameO-[1-(4-methylsulfanylphenyl)ethyl] benzenecarbothioate
PubChem CID101050410
Molecular FormulaC16H16OS2
Molecular Weight288.44 g/mol
Exact Mass288.06
IUPAC NameO-[1-(4-methylsulfanylphenyl)ethyl] benzenecarbothioate
SMILESCSc1ccc(C(C)OC(=S)c2ccccc2)cc1
InChIInChI=1S/C16H16OS2/c1-12(13-8-10-15(19-2)11-9-13)17-16(18)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyMCJCVXHTZZIBLK-UHFFFAOYSA-N
XLogP4.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[1-(4-methylsulfanylphenyl)ethyl] benzenecarbothioate?
The IUPAC name of O-[1-(4-methylsulfanylphenyl)ethyl] benzenecarbothioate (CID 101050410) is O-[1-(4-methylsulfanylphenyl)ethyl] benzenecarbothioate.
What is the SMILES notation for O-[1-(4-methylsulfanylphenyl)ethyl] benzenecarbothioate?
The canonical SMILES for O-[1-(4-methylsulfanylphenyl)ethyl] benzenecarbothioate is CSc1ccc(C(C)OC(=S)c2ccccc2)cc1.
What is the InChIKey of O-[1-(4-methylsulfanylphenyl)ethyl] benzenecarbothioate?
The InChIKey is MCJCVXHTZZIBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS2/c1-12(13-8-10-15(19-2)11-9-13)17-16(18)14-6-4-3-5-7-14/h3-12H,1-2H3.
What are the key properties of O-[1-(4-methylsulfanylphenyl)ethyl] benzenecarbothioate?
O-[1-(4-methylsulfanylphenyl)ethyl] benzenecarbothioate has a molecular weight of 288.44 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-(4-methylsulfanylphenyl)ethyl] benzenecarbothioate is sourced from PubChem (CID 101050410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).