S-(4-chlorophenyl) 3,4-dimethoxybenzenecarbothioate

C15H13ClO3S — CID 886393

IUPACS-(4-chlorophenyl) 3,4-dimethoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)Sc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C15H13ClO3S/c1-18-13-8-3-10(9-14(13)19-2)15(17)20-12-6-4-11(16)5-7-12/h3-9H,1-2H3
InChIKeyHXZLPWRTIGTCLO-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.29
Rot. Bonds4

About S-(4-chlorophenyl) 3,4-dimethoxybenzenecarbothioate

S-(4-chlorophenyl) 3,4-dimethoxybenzenecarbothioate (PubChem CID 886393) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is S-(4-chlorophenyl) 3,4-dimethoxybenzenecarbothioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) 3,4-dimethoxybenzenecarbothioate
PubChem CID886393
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC NameS-(4-chlorophenyl) 3,4-dimethoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)Sc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C15H13ClO3S/c1-18-13-8-3-10(9-14(13)19-2)15(17)20-12-6-4-11(16)5-7-12/h3-9H,1-2H3
InChIKeyHXZLPWRTIGTCLO-UHFFFAOYSA-N
XLogP4.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chlorophenyl) 3,4-dimethoxybenzenecarbothioate?
The IUPAC name of S-(4-chlorophenyl) 3,4-dimethoxybenzenecarbothioate (CID 886393) is S-(4-chlorophenyl) 3,4-dimethoxybenzenecarbothioate.
What is the SMILES notation for S-(4-chlorophenyl) 3,4-dimethoxybenzenecarbothioate?
The canonical SMILES for S-(4-chlorophenyl) 3,4-dimethoxybenzenecarbothioate is COc1ccc(C(=O)Sc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of S-(4-chlorophenyl) 3,4-dimethoxybenzenecarbothioate?
The InChIKey is HXZLPWRTIGTCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S/c1-18-13-8-3-10(9-14(13)19-2)15(17)20-12-6-4-11(16)5-7-12/h3-9H,1-2H3.
What are the key properties of S-(4-chlorophenyl) 3,4-dimethoxybenzenecarbothioate?
S-(4-chlorophenyl) 3,4-dimethoxybenzenecarbothioate has a molecular weight of 308.79 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) 3,4-dimethoxybenzenecarbothioate is sourced from PubChem (CID 886393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).