S-(4-chlorophenyl) 3,4,5-trimethoxybenzenecarbothioate

C16H15ClO4S — CID 725600

IUPACS-(4-chlorophenyl) 3,4,5-trimethoxybenzenecarbothioate
SMILESCOc1cc(C(=O)Sc2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C16H15ClO4S/c1-19-13-8-10(9-14(20-2)15(13)21-3)16(18)22-12-6-4-11(17)5-7-12/h4-9H,1-3H3
InChIKeyPGZZJKIGLNOHBC-UHFFFAOYSA-N
MW338.81 g/mol
LogP4.30
Rot. Bonds5

About S-(4-chlorophenyl) 3,4,5-trimethoxybenzenecarbothioate

S-(4-chlorophenyl) 3,4,5-trimethoxybenzenecarbothioate (PubChem CID 725600) has the molecular formula C16H15ClO4S and a molecular weight of 338.81 g/mol. Its IUPAC name is S-(4-chlorophenyl) 3,4,5-trimethoxybenzenecarbothioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) 3,4,5-trimethoxybenzenecarbothioate
PubChem CID725600
Molecular FormulaC16H15ClO4S
Molecular Weight338.81 g/mol
Exact Mass338.04
IUPAC NameS-(4-chlorophenyl) 3,4,5-trimethoxybenzenecarbothioate
SMILESCOc1cc(C(=O)Sc2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C16H15ClO4S/c1-19-13-8-10(9-14(20-2)15(13)21-3)16(18)22-12-6-4-11(17)5-7-12/h4-9H,1-3H3
InChIKeyPGZZJKIGLNOHBC-UHFFFAOYSA-N
XLogP4.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-(4-chlorophenyl) 3,4,5-trimethoxybenzenecarbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(4-chlorophenyl) 3,4,5-trimethoxybenzenecarbothioate?
The IUPAC name of S-(4-chlorophenyl) 3,4,5-trimethoxybenzenecarbothioate (CID 725600) is S-(4-chlorophenyl) 3,4,5-trimethoxybenzenecarbothioate.
What is the SMILES notation for S-(4-chlorophenyl) 3,4,5-trimethoxybenzenecarbothioate?
The canonical SMILES for S-(4-chlorophenyl) 3,4,5-trimethoxybenzenecarbothioate is COc1cc(C(=O)Sc2ccc(Cl)cc2)cc(OC)c1OC.
What is the InChIKey of S-(4-chlorophenyl) 3,4,5-trimethoxybenzenecarbothioate?
The InChIKey is PGZZJKIGLNOHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO4S/c1-19-13-8-10(9-14(20-2)15(13)21-3)16(18)22-12-6-4-11(17)5-7-12/h4-9H,1-3H3.
What are the key properties of S-(4-chlorophenyl) 3,4,5-trimethoxybenzenecarbothioate?
S-(4-chlorophenyl) 3,4,5-trimethoxybenzenecarbothioate has a molecular weight of 338.81 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) 3,4,5-trimethoxybenzenecarbothioate is sourced from PubChem (CID 725600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).