3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione

C32H37FOS — CID 141230018

IUPAC3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione
SMILESCCCCCCCCCc1ccc(-c2ccc3c(c2)c(=S)oc2c(F)c(CCCC)ccc23)cc1
InChIInChI=1S/C32H37FOS/c1-3-5-7-8-9-10-11-12-23-14-16-24(17-15-23)26-19-20-27-28-21-18-25(13-6-4-2)30(33)31(28)34-32(35)29(27)22-26/h14-22H,3-13H2,1-2H3
InChIKeyLSARMGGCZPJLHV-UHFFFAOYSA-N
MW488.71 g/mol
LogP10.76
Rot. Bonds12

About 3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione

3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione (PubChem CID 141230018) has the molecular formula C32H37FOS and a molecular weight of 488.71 g/mol. Its IUPAC name is 3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione.

Molecular Properties

Compound Name3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione
PubChem CID141230018
Molecular FormulaC32H37FOS
Molecular Weight488.71 g/mol
Exact Mass488.25
IUPAC Name3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione
SMILESCCCCCCCCCc1ccc(-c2ccc3c(c2)c(=S)oc2c(F)c(CCCC)ccc23)cc1
InChIInChI=1S/C32H37FOS/c1-3-5-7-8-9-10-11-12-23-14-16-24(17-15-23)26-19-20-27-28-21-18-25(13-6-4-2)30(33)31(28)34-32(35)29(27)22-26/h14-22H,3-13H2,1-2H3
InChIKeyLSARMGGCZPJLHV-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

8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione
CID 141230104
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 3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione?
The IUPAC name of 3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione (CID 141230018) is 3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione.
What is the SMILES notation for 3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione?
The canonical SMILES for 3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione is CCCCCCCCCc1ccc(-c2ccc3c(c2)c(=S)oc2c(F)c(CCCC)ccc23)cc1.
What is the InChIKey of 3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione?
The InChIKey is LSARMGGCZPJLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FOS/c1-3-5-7-8-9-10-11-12-23-14-16-24(17-15-23)26-19-20-27-28-21-18-25(13-6-4-2)30(33)31(28)34-32(35)29(27)22-26/h14-22H,3-13H2,1-2H3.
What are the key properties of 3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione?
3-butyl-4-fluoro-8-(4-nonylphenyl)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 3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione is sourced from PubChem (CID 141230018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).