S-(4-chlorophenyl) 4-methoxybenzenecarbothioate

C14H11ClO2S — CID 886434

IUPACS-(4-chlorophenyl) 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H11ClO2S/c1-17-12-6-2-10(3-7-12)14(16)18-13-8-4-11(15)5-9-13/h2-9H,1H3
InChIKeyVXLNMIQGMWGOLG-UHFFFAOYSA-N
MW278.76 g/mol
LogP4.28
Rot. Bonds3

About S-(4-chlorophenyl) 4-methoxybenzenecarbothioate

S-(4-chlorophenyl) 4-methoxybenzenecarbothioate (PubChem CID 886434) has the molecular formula C14H11ClO2S and a molecular weight of 278.76 g/mol. Its IUPAC name is S-(4-chlorophenyl) 4-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) 4-methoxybenzenecarbothioate
PubChem CID886434
Molecular FormulaC14H11ClO2S
Molecular Weight278.76 g/mol
Exact Mass278.02
IUPAC NameS-(4-chlorophenyl) 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H11ClO2S/c1-17-12-6-2-10(3-7-12)14(16)18-13-8-4-11(15)5-9-13/h2-9H,1H3
InChIKeyVXLNMIQGMWGOLG-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-4'-methoxychalcone
CID 5302715
2-Chloro-4'-methoxychalcone
CID 5354554
4-Chloro-4'-methoxybenzophenone
CID 82719
1-(4-Methoxyphenyl)-2-((3-methoxyphenyl)thio) ethanone
CID 10108176
4H-1-Benzothiopyran-4-one, 7-methoxy-2-phenyl-
CID 100774
(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962195
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 52942041
4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-chloro-3-((4-methoxyphenyl)methylene)-, (Z)-
CID 5702966
S-(4-chlorophenyl) 3,4,5-trimethoxybenzenecarbothioate
CID 725600
4-[2-[(4-Chlorophenyl)thio]ethoxy]-3-ethoxybenzaldehyde
CID 2228347
(E)-1-(4-chlorophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24958183
(E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378221

Frequently Asked Questions

What is the IUPAC name of S-(4-chlorophenyl) 4-methoxybenzenecarbothioate?
The IUPAC name of S-(4-chlorophenyl) 4-methoxybenzenecarbothioate (CID 886434) is S-(4-chlorophenyl) 4-methoxybenzenecarbothioate.
What is the SMILES notation for S-(4-chlorophenyl) 4-methoxybenzenecarbothioate?
The canonical SMILES for S-(4-chlorophenyl) 4-methoxybenzenecarbothioate is COc1ccc(C(=O)Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of S-(4-chlorophenyl) 4-methoxybenzenecarbothioate?
The InChIKey is VXLNMIQGMWGOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO2S/c1-17-12-6-2-10(3-7-12)14(16)18-13-8-4-11(15)5-9-13/h2-9H,1H3.
What are the key properties of S-(4-chlorophenyl) 4-methoxybenzenecarbothioate?
S-(4-chlorophenyl) 4-methoxybenzenecarbothioate has a molecular weight of 278.76 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) 4-methoxybenzenecarbothioate is sourced from PubChem (CID 886434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).