4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one

C17H13FO2S — CID 2591592

IUPAC4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CSc3ccccc3F)cc(=O)oc2c1
InChIInChI=1S/C17H13FO2S/c1-11-6-7-13-12(9-17(19)20-15(13)8-11)10-21-16-5-3-2-4-14(16)18/h2-9H,10H2,1H3
InChIKeyGEVONWLYNWEOEP-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.53
Rot. Bonds3

About 4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one

4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 2591592) has the molecular formula C17H13FO2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one
PubChem CID2591592
Molecular FormulaC17H13FO2S
Molecular Weight300.35 g/mol
Exact Mass300.06
IUPAC Name4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CSc3ccccc3F)cc(=O)oc2c1
InChIInChI=1S/C17H13FO2S/c1-11-6-7-13-12(9-17(19)20-15(13)8-11)10-21-16-5-3-2-4-14(16)18/h2-9H,10H2,1H3
InChIKeyGEVONWLYNWEOEP-UHFFFAOYSA-N
XLogP4.53
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.53
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-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one?
The IUPAC name of 4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one (CID 2591592) is 4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one is Cc1ccc2c(CSc3ccccc3F)cc(=O)oc2c1.
What is the InChIKey of 4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one?
The InChIKey is GEVONWLYNWEOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO2S/c1-11-6-7-13-12(9-17(19)20-15(13)8-11)10-21-16-5-3-2-4-14(16)18/h2-9H,10H2,1H3.
What are the key properties of 4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one?
4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 300.35 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 2591592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).