3-(2-chlorophenyl)-4-sulfanylchromen-2-one

C15H9ClO2S — CID 139244784

IUPAC3-(2-chlorophenyl)-4-sulfanylchromen-2-one
SMILESO=c1oc2ccccc2c(S)c1-c1ccccc1Cl
InChIInChI=1S/C15H9ClO2S/c16-11-7-3-1-5-9(11)13-14(19)10-6-2-4-8-12(10)18-15(13)17/h1-8,19H
InChIKeyMMGQWYLLOUQEBH-UHFFFAOYSA-N
MW288.75 g/mol
LogP4.40
Rot. Bonds1

About 3-(2-chlorophenyl)-4-sulfanylchromen-2-one

3-(2-chlorophenyl)-4-sulfanylchromen-2-one (PubChem CID 139244784) has the molecular formula C15H9ClO2S and a molecular weight of 288.75 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-sulfanylchromen-2-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-sulfanylchromen-2-one
PubChem CID139244784
Molecular FormulaC15H9ClO2S
Molecular Weight288.75 g/mol
Exact Mass288.00
IUPAC Name3-(2-chlorophenyl)-4-sulfanylchromen-2-one
SMILESO=c1oc2ccccc2c(S)c1-c1ccccc1Cl
InChIInChI=1S/C15H9ClO2S/c16-11-7-3-1-5-9(11)13-14(19)10-6-2-4-8-12(10)18-15(13)17/h1-8,19H
InChIKeyMMGQWYLLOUQEBH-UHFFFAOYSA-N
XLogP4.40
TPSA30.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-sulfanylchromen-2-one?
The IUPAC name of 3-(2-chlorophenyl)-4-sulfanylchromen-2-one (CID 139244784) is 3-(2-chlorophenyl)-4-sulfanylchromen-2-one.
What is the SMILES notation for 3-(2-chlorophenyl)-4-sulfanylchromen-2-one?
The canonical SMILES for 3-(2-chlorophenyl)-4-sulfanylchromen-2-one is O=c1oc2ccccc2c(S)c1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-4-sulfanylchromen-2-one?
The InChIKey is MMGQWYLLOUQEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClO2S/c16-11-7-3-1-5-9(11)13-14(19)10-6-2-4-8-12(10)18-15(13)17/h1-8,19H.
What are the key properties of 3-(2-chlorophenyl)-4-sulfanylchromen-2-one?
3-(2-chlorophenyl)-4-sulfanylchromen-2-one has a molecular weight of 288.75 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-sulfanylchromen-2-one is sourced from PubChem (CID 139244784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).