S-[5-(3-chloro-4-methyl-2-oxochromen-7-yl)sulfanylpentyl] prop-2-enethioate

C18H19ClO3S2 — CID 164597431

IUPACS-[5-(3-chloro-4-methyl-2-oxochromen-7-yl)sulfanylpentyl] prop-2-enethioate
SMILESC=CC(=O)SCCCCCSc1ccc2c(C)c(Cl)c(=O)oc2c1
InChIInChI=1S/C18H19ClO3S2/c1-3-16(20)24-10-6-4-5-9-23-13-7-8-14-12(2)17(19)18(21)22-15(14)11-13/h3,7-8,11H,1,4-6,9-10H2,2H3
InChIKeyACBBOJORKQRHBR-UHFFFAOYSA-N
MW382.93 g/mol
LogP5.46
Rot. Bonds8

About S-[5-(3-chloro-4-methyl-2-oxochromen-7-yl)sulfanylpentyl] prop-2-enethioate

S-[5-(3-chloro-4-methyl-2-oxochromen-7-yl)sulfanylpentyl] prop-2-enethioate (PubChem CID 164597431) has the molecular formula C18H19ClO3S2 and a molecular weight of 382.93 g/mol. Its IUPAC name is S-[5-(3-chloro-4-methyl-2-oxochromen-7-yl)sulfanylpentyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[5-(3-chloro-4-methyl-2-oxochromen-7-yl)sulfanylpentyl] prop-2-enethioate
PubChem CID164597431
Molecular FormulaC18H19ClO3S2
Molecular Weight382.93 g/mol
Exact Mass382.05
IUPAC NameS-[5-(3-chloro-4-methyl-2-oxochromen-7-yl)sulfanylpentyl] prop-2-enethioate
SMILESC=CC(=O)SCCCCCSc1ccc2c(C)c(Cl)c(=O)oc2c1
InChIInChI=1S/C18H19ClO3S2/c1-3-16(20)24-10-6-4-5-9-23-13-7-8-14-12(2)17(19)18(21)22-15(14)11-13/h3,7-8,11H,1,4-6,9-10H2,2H3
InChIKeyACBBOJORKQRHBR-UHFFFAOYSA-N
XLogP5.46
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.93
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[5-(3-chloro-4-methyl-2-oxochromen-7-yl)sulfanylpentyl] prop-2-enethioate 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-[5-(3-chloro-4-methyl-2-oxochromen-7-yl)sulfanylpentyl] prop-2-enethioate?
The IUPAC name of S-[5-(3-chloro-4-methyl-2-oxochromen-7-yl)sulfanylpentyl] prop-2-enethioate (CID 164597431) is S-[5-(3-chloro-4-methyl-2-oxochromen-7-yl)sulfanylpentyl] prop-2-enethioate.
What is the SMILES notation for S-[5-(3-chloro-4-methyl-2-oxochromen-7-yl)sulfanylpentyl] prop-2-enethioate?
The canonical SMILES for S-[5-(3-chloro-4-methyl-2-oxochromen-7-yl)sulfanylpentyl] prop-2-enethioate is C=CC(=O)SCCCCCSc1ccc2c(C)c(Cl)c(=O)oc2c1.
What is the InChIKey of S-[5-(3-chloro-4-methyl-2-oxochromen-7-yl)sulfanylpentyl] prop-2-enethioate?
The InChIKey is ACBBOJORKQRHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3S2/c1-3-16(20)24-10-6-4-5-9-23-13-7-8-14-12(2)17(19)18(21)22-15(14)11-13/h3,7-8,11H,1,4-6,9-10H2,2H3.
What are the key properties of S-[5-(3-chloro-4-methyl-2-oxochromen-7-yl)sulfanylpentyl] prop-2-enethioate?
S-[5-(3-chloro-4-methyl-2-oxochromen-7-yl)sulfanylpentyl] prop-2-enethioate has a molecular weight of 382.93 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(3-chloro-4-methyl-2-oxochromen-7-yl)sulfanylpentyl] prop-2-enethioate is sourced from PubChem (CID 164597431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).