7-chloro-2-(3-phenylprop-2-enylsulfanyl)thiochromen-4-one

C18H13ClOS2 — CID 72811492

IUPAC7-chloro-2-(3-phenylprop-2-enylsulfanyl)thiochromen-4-one
SMILESO=c1cc(SCC=Cc2ccccc2)sc2cc(Cl)ccc12
InChIInChI=1S/C18H13ClOS2/c19-14-8-9-15-16(20)12-18(22-17(15)11-14)21-10-4-7-13-5-2-1-3-6-13/h1-9,11-12H,10H2
InChIKeyDWOXSFUHQUMCCM-UHFFFAOYSA-N
MW344.89 g/mol
LogP5.72
Rot. Bonds4

About 7-chloro-2-(3-phenylprop-2-enylsulfanyl)thiochromen-4-one

7-chloro-2-(3-phenylprop-2-enylsulfanyl)thiochromen-4-one (PubChem CID 72811492) has the molecular formula C18H13ClOS2 and a molecular weight of 344.89 g/mol. Its IUPAC name is 7-chloro-2-(3-phenylprop-2-enylsulfanyl)thiochromen-4-one.

Molecular Properties

Compound Name7-chloro-2-(3-phenylprop-2-enylsulfanyl)thiochromen-4-one
PubChem CID72811492
Molecular FormulaC18H13ClOS2
Molecular Weight344.89 g/mol
Exact Mass344.01
IUPAC Name7-chloro-2-(3-phenylprop-2-enylsulfanyl)thiochromen-4-one
SMILESO=c1cc(SCC=Cc2ccccc2)sc2cc(Cl)ccc12
InChIInChI=1S/C18H13ClOS2/c19-14-8-9-15-16(20)12-18(22-17(15)11-14)21-10-4-7-13-5-2-1-3-6-13/h1-9,11-12H,10H2
InChIKeyDWOXSFUHQUMCCM-UHFFFAOYSA-N
XLogP5.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.89
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-chloro-2-(3-phenylprop-2-enylsulfanyl)thiochromen-4-one 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 7-chloro-2-(3-phenylprop-2-enylsulfanyl)thiochromen-4-one?
The IUPAC name of 7-chloro-2-(3-phenylprop-2-enylsulfanyl)thiochromen-4-one (CID 72811492) is 7-chloro-2-(3-phenylprop-2-enylsulfanyl)thiochromen-4-one.
What is the SMILES notation for 7-chloro-2-(3-phenylprop-2-enylsulfanyl)thiochromen-4-one?
The canonical SMILES for 7-chloro-2-(3-phenylprop-2-enylsulfanyl)thiochromen-4-one is O=c1cc(SCC=Cc2ccccc2)sc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-2-(3-phenylprop-2-enylsulfanyl)thiochromen-4-one?
The InChIKey is DWOXSFUHQUMCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClOS2/c19-14-8-9-15-16(20)12-18(22-17(15)11-14)21-10-4-7-13-5-2-1-3-6-13/h1-9,11-12H,10H2.
What are the key properties of 7-chloro-2-(3-phenylprop-2-enylsulfanyl)thiochromen-4-one?
7-chloro-2-(3-phenylprop-2-enylsulfanyl)thiochromen-4-one has a molecular weight of 344.89 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(3-phenylprop-2-enylsulfanyl)thiochromen-4-one is sourced from PubChem (CID 72811492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).