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

C26H25FOS — CID 141230059

IUPAC3-butyl-4-fluoro-8-(4-propylphenyl)benzo[c]chromene-6-thione
SMILESCCCCc1ccc2c(oc(=S)c3cc(-c4ccc(CCC)cc4)ccc32)c1F
InChIInChI=1S/C26H25FOS/c1-3-5-7-19-12-15-22-21-14-13-20(18-10-8-17(6-4-2)9-11-18)16-23(21)26(29)28-25(22)24(19)27/h8-16H,3-7H2,1-2H3
InChIKeyWXYMJNRMPSXYBY-UHFFFAOYSA-N
MW404.55 g/mol
LogP8.42
Rot. Bonds6

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

3-butyl-4-fluoro-8-(4-propylphenyl)benzo[c]chromene-6-thione (PubChem CID 141230059) has the molecular formula C26H25FOS and a molecular weight of 404.55 g/mol. Its IUPAC name is 3-butyl-4-fluoro-8-(4-propylphenyl)benzo[c]chromene-6-thione.

Molecular Properties

Compound Name3-butyl-4-fluoro-8-(4-propylphenyl)benzo[c]chromene-6-thione
PubChem CID141230059
Molecular FormulaC26H25FOS
Molecular Weight404.55 g/mol
Exact Mass404.16
IUPAC Name3-butyl-4-fluoro-8-(4-propylphenyl)benzo[c]chromene-6-thione
SMILESCCCCc1ccc2c(oc(=S)c3cc(-c4ccc(CCC)cc4)ccc32)c1F
InChIInChI=1S/C26H25FOS/c1-3-5-7-19-12-15-22-21-14-13-20(18-10-8-17(6-4-2)9-11-18)16-23(21)26(29)28-25(22)24(19)27/h8-16H,3-7H2,1-2H3
InChIKeyWXYMJNRMPSXYBY-UHFFFAOYSA-N
XLogP8.42
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
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
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-propylphenyl)benzo[c]chromene-6-thione?
The IUPAC name of 3-butyl-4-fluoro-8-(4-propylphenyl)benzo[c]chromene-6-thione (CID 141230059) is 3-butyl-4-fluoro-8-(4-propylphenyl)benzo[c]chromene-6-thione.
What is the SMILES notation for 3-butyl-4-fluoro-8-(4-propylphenyl)benzo[c]chromene-6-thione?
The canonical SMILES for 3-butyl-4-fluoro-8-(4-propylphenyl)benzo[c]chromene-6-thione is CCCCc1ccc2c(oc(=S)c3cc(-c4ccc(CCC)cc4)ccc32)c1F.
What is the InChIKey of 3-butyl-4-fluoro-8-(4-propylphenyl)benzo[c]chromene-6-thione?
The InChIKey is WXYMJNRMPSXYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FOS/c1-3-5-7-19-12-15-22-21-14-13-20(18-10-8-17(6-4-2)9-11-18)16-23(21)26(29)28-25(22)24(19)27/h8-16H,3-7H2,1-2H3.
What are the key properties of 3-butyl-4-fluoro-8-(4-propylphenyl)benzo[c]chromene-6-thione?
3-butyl-4-fluoro-8-(4-propylphenyl)benzo[c]chromene-6-thione has a molecular weight of 404.55 g/mol, XLogP of 8.42, 6 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-propylphenyl)benzo[c]chromene-6-thione is sourced from PubChem (CID 141230059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).