4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione

C31H35FOS — CID 141229992

IUPAC4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione
SMILESCCCCCCc1ccc(-c2ccc3c(c2)c(=S)oc2c(F)c(CCCCCC)ccc23)cc1
InChIInChI=1S/C31H35FOS/c1-3-5-7-9-11-22-13-15-23(16-14-22)25-18-19-26-27-20-17-24(12-10-8-6-4-2)29(32)30(27)33-31(34)28(26)21-25/h13-21H,3-12H2,1-2H3
InChIKeyFCTWASQQAXIOJC-UHFFFAOYSA-N
MW474.69 g/mol
LogP10.37
Rot. Bonds11

About 4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione

4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione (PubChem CID 141229992) has the molecular formula C31H35FOS and a molecular weight of 474.69 g/mol. Its IUPAC name is 4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione.

Molecular Properties

Compound Name4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione
PubChem CID141229992
Molecular FormulaC31H35FOS
Molecular Weight474.69 g/mol
Exact Mass474.24
IUPAC Name4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione
SMILESCCCCCCc1ccc(-c2ccc3c(c2)c(=S)oc2c(F)c(CCCCCC)ccc23)cc1
InChIInChI=1S/C31H35FOS/c1-3-5-7-9-11-22-13-15-23(16-14-22)25-18-19-26-27-20-17-24(12-10-8-6-4-2)29(32)30(27)33-31(34)28(26)21-25/h13-21H,3-12H2,1-2H3
InChIKeyFCTWASQQAXIOJC-UHFFFAOYSA-N
XLogP10.37
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 510.37
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'}

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Related Compounds

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
8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione
CID 141230104
3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione
CID 141230018
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
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
8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one
CID 141230002

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione?
The IUPAC name of 4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione (CID 141229992) is 4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione.
What is the SMILES notation for 4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione?
The canonical SMILES for 4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione is CCCCCCc1ccc(-c2ccc3c(c2)c(=S)oc2c(F)c(CCCCCC)ccc23)cc1.
What is the InChIKey of 4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione?
The InChIKey is FCTWASQQAXIOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FOS/c1-3-5-7-9-11-22-13-15-23(16-14-22)25-18-19-26-27-20-17-24(12-10-8-6-4-2)29(32)30(27)33-31(34)28(26)21-25/h13-21H,3-12H2,1-2H3.
What are the key properties of 4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione?
4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione has a molecular weight of 474.69 g/mol, XLogP of 10.37, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione is sourced from PubChem (CID 141229992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).