1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one

C19H18O2S — CID 4821582

IUPAC1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one
SMILESO=c1cc(CSC2CCCC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C19H18O2S/c20-18-11-14(12-22-15-6-2-3-7-15)19-16-8-4-1-5-13(16)9-10-17(19)21-18/h1,4-5,8-11,15H,2-3,6-7,12H2
InChIKeyHXBRFWNESFNDTM-UHFFFAOYSA-N
MW310.42 g/mol
LogP5.12
Rot. Bonds3

About 1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one

1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one (PubChem CID 4821582) has the molecular formula C19H18O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one
PubChem CID4821582
Molecular FormulaC19H18O2S
Molecular Weight310.42 g/mol
Exact Mass310.10
IUPAC Name1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one
SMILESO=c1cc(CSC2CCCC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C19H18O2S/c20-18-11-14(12-22-15-6-2-3-7-15)19-16-8-4-1-5-13(16)9-10-17(19)21-18/h1,4-5,8-11,15H,2-3,6-7,12H2
InChIKeyHXBRFWNESFNDTM-UHFFFAOYSA-N
XLogP5.12
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
(3-oxobenzo[f]chromen-1-yl)methyl pyrrolidine-1-carbodithioate
CID 4857403
1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8901538
1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8583520
1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]benzo[f]chromen-3-one
CID 9339884
(3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate
CID 3497590
1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 16541662
[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9263981
1-[[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzo[f]chromen-3-one
CID 8547465
1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2669083
1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7484690
1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one
CID 18775916

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one?
The IUPAC name of 1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one (CID 4821582) is 1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one.
What is the SMILES notation for 1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one?
The canonical SMILES for 1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one is O=c1cc(CSC2CCCC2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one?
The InChIKey is HXBRFWNESFNDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2S/c20-18-11-14(12-22-15-6-2-3-7-15)19-16-8-4-1-5-13(16)9-10-17(19)21-18/h1,4-5,8-11,15H,2-3,6-7,12H2.
What are the key properties of 1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one?
1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one has a molecular weight of 310.42 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one is sourced from PubChem (CID 4821582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).