4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione

C32H37FOS — CID 141230062

IUPAC4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione
SMILESCCCCCCCCc1ccc2c(oc(=S)c3cc(-c4ccc(CCCCC)cc4)ccc32)c1F
InChIInChI=1S/C32H37FOS/c1-3-5-7-8-9-11-13-25-18-21-28-27-20-19-26(22-29(27)32(35)34-31(28)30(25)33)24-16-14-23(15-17-24)12-10-6-4-2/h14-22H,3-13H2,1-2H3
InChIKeyMXJJOFUVJHDVSD-UHFFFAOYSA-N
MW488.71 g/mol
LogP10.76
Rot. Bonds12

About 4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione

4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione (PubChem CID 141230062) has the molecular formula C32H37FOS and a molecular weight of 488.71 g/mol. Its IUPAC name is 4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione.

Molecular Properties

Compound Name4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione
PubChem CID141230062
Molecular FormulaC32H37FOS
Molecular Weight488.71 g/mol
Exact Mass488.25
IUPAC Name4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione
SMILESCCCCCCCCc1ccc2c(oc(=S)c3cc(-c4ccc(CCCCC)cc4)ccc32)c1F
InChIInChI=1S/C32H37FOS/c1-3-5-7-8-9-11-13-25-18-21-28-27-20-19-26(22-29(27)32(35)34-31(28)30(25)33)24-16-14-23(15-17-24)12-10-6-4-2/h14-22H,3-13H2,1-2H3
InChIKeyMXJJOFUVJHDVSD-UHFFFAOYSA-N
XLogP10.76
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 510.76
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-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione
CID 141229992
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-nonylphenyl)benzo[c]chromene-6-thione
CID 141230018
8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione
CID 141230104
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-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione?
The IUPAC name of 4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione (CID 141230062) is 4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione.
What is the SMILES notation for 4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione?
The canonical SMILES for 4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione is CCCCCCCCc1ccc2c(oc(=S)c3cc(-c4ccc(CCCCC)cc4)ccc32)c1F.
What is the InChIKey of 4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione?
The InChIKey is MXJJOFUVJHDVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FOS/c1-3-5-7-8-9-11-13-25-18-21-28-27-20-19-26(22-29(27)32(35)34-31(28)30(25)33)24-16-14-23(15-17-24)12-10-6-4-2/h14-22H,3-13H2,1-2H3.
What are the key properties of 4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione?
4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione has a molecular weight of 488.71 g/mol, XLogP of 10.76, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione is sourced from PubChem (CID 141230062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).