4-(2-chloroprop-2-enylsulfanyl)chromen-2-one

C12H9ClO2S — CID 12995365

IUPAC4-(2-chloroprop-2-enylsulfanyl)chromen-2-one
SMILESC=C(Cl)CSc1cc(=O)oc2ccccc12
InChIInChI=1S/C12H9ClO2S/c1-8(13)7-16-11-6-12(14)15-10-5-3-2-4-9(10)11/h2-6H,1,7H2
InChIKeyQYKOQNNTSFVIGI-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.64
Rot. Bonds3

About 4-(2-chloroprop-2-enylsulfanyl)chromen-2-one

4-(2-chloroprop-2-enylsulfanyl)chromen-2-one (PubChem CID 12995365) has the molecular formula C12H9ClO2S and a molecular weight of 252.72 g/mol. Its IUPAC name is 4-(2-chloroprop-2-enylsulfanyl)chromen-2-one.

Molecular Properties

Compound Name4-(2-chloroprop-2-enylsulfanyl)chromen-2-one
PubChem CID12995365
Molecular FormulaC12H9ClO2S
Molecular Weight252.72 g/mol
Exact Mass252.00
IUPAC Name4-(2-chloroprop-2-enylsulfanyl)chromen-2-one
SMILESC=C(Cl)CSc1cc(=O)oc2ccccc12
InChIInChI=1S/C12H9ClO2S/c1-8(13)7-16-11-6-12(14)15-10-5-3-2-4-9(10)11/h2-6H,1,7H2
InChIKeyQYKOQNNTSFVIGI-UHFFFAOYSA-N
XLogP3.64
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroprop-2-enylsulfanyl)chromen-2-one?
The IUPAC name of 4-(2-chloroprop-2-enylsulfanyl)chromen-2-one (CID 12995365) is 4-(2-chloroprop-2-enylsulfanyl)chromen-2-one.
What is the SMILES notation for 4-(2-chloroprop-2-enylsulfanyl)chromen-2-one?
The canonical SMILES for 4-(2-chloroprop-2-enylsulfanyl)chromen-2-one is C=C(Cl)CSc1cc(=O)oc2ccccc12.
What is the InChIKey of 4-(2-chloroprop-2-enylsulfanyl)chromen-2-one?
The InChIKey is QYKOQNNTSFVIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO2S/c1-8(13)7-16-11-6-12(14)15-10-5-3-2-4-9(10)11/h2-6H,1,7H2.
What are the key properties of 4-(2-chloroprop-2-enylsulfanyl)chromen-2-one?
4-(2-chloroprop-2-enylsulfanyl)chromen-2-one has a molecular weight of 252.72 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroprop-2-enylsulfanyl)chromen-2-one is sourced from PubChem (CID 12995365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).