8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione

C29H31FOS — CID 141230104

IUPAC8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione
SMILESCCCCCCc1ccc2c(oc(=S)c3cc(-c4ccc(CCCC)cc4)ccc32)c1F
InChIInChI=1S/C29H31FOS/c1-3-5-7-8-10-22-15-18-25-24-17-16-23(19-26(24)29(32)31-28(25)27(22)30)21-13-11-20(12-14-21)9-6-4-2/h11-19H,3-10H2,1-2H3
InChIKeyZPOJTDZICSOSJQ-UHFFFAOYSA-N
MW446.63 g/mol
LogP9.59
Rot. Bonds9

About 8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione

8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione (PubChem CID 141230104) has the molecular formula C29H31FOS and a molecular weight of 446.63 g/mol. Its IUPAC name is 8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione.

Molecular Properties

Compound Name8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione
PubChem CID141230104
Molecular FormulaC29H31FOS
Molecular Weight446.63 g/mol
Exact Mass446.21
IUPAC Name8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione
SMILESCCCCCCc1ccc2c(oc(=S)c3cc(-c4ccc(CCCC)cc4)ccc32)c1F
InChIInChI=1S/C29H31FOS/c1-3-5-7-8-10-22-15-18-25-24-17-16-23(19-26(24)29(32)31-28(25)27(22)30)21-13-11-20(12-14-21)9-6-4-2/h11-19H,3-10H2,1-2H3
InChIKeyZPOJTDZICSOSJQ-UHFFFAOYSA-N
XLogP9.59
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione 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

3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione
CID 141230018
4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione
CID 141229992
4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione
CID 141230062
4-fluoro-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione
CID 141229904
4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione
CID 141229908
3-butyl-4-fluoro-8-(4-propylphenyl)benzo[c]chromene-6-thione
CID 141230059
4-fluoro-8-(4-heptylphenyl)-3-methylbenzo[c]chromene-6-thione
CID 141229984
8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one
CID 141230002
4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one
CID 141230103
4-fluoro-8-(4-hexylphenyl)-3-nonylbenzo[c]chromen-6-one
CID 141229950
4-fluoro-3-heptyl-8-(4-hexylphenyl)benzo[c]chromen-6-one
CID 141230138
3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one
CID 141229931

Frequently Asked Questions

What is the IUPAC name of 8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione?
The IUPAC name of 8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione (CID 141230104) is 8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione.
What is the SMILES notation for 8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione?
The canonical SMILES for 8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione is CCCCCCc1ccc2c(oc(=S)c3cc(-c4ccc(CCCC)cc4)ccc32)c1F.
What is the InChIKey of 8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione?
The InChIKey is ZPOJTDZICSOSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FOS/c1-3-5-7-8-10-22-15-18-25-24-17-16-23(19-26(24)29(32)31-28(25)27(22)30)21-13-11-20(12-14-21)9-6-4-2/h11-19H,3-10H2,1-2H3.
What are the key properties of 8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione?
8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione has a molecular weight of 446.63 g/mol, XLogP of 9.59, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione is sourced from PubChem (CID 141230104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).