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

C26H31FOS — CID 141494237

IUPAC3-butyl-4-fluoro-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione
SMILESCCCCc1ccc2c(oc(=S)c3cc(C4CCC(CCC)CC4)ccc32)c1F
InChIInChI=1S/C26H31FOS/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/h12-18H,3-11H2,1-2H3
InChIKeyPNDQWWMLVZYPAU-UHFFFAOYSA-N
MW410.60 g/mol
LogP8.87
Rot. Bonds6

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

3-butyl-4-fluoro-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione (PubChem CID 141494237) has the molecular formula C26H31FOS and a molecular weight of 410.60 g/mol. Its IUPAC name is 3-butyl-4-fluoro-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione.

Molecular Properties

Compound Name3-butyl-4-fluoro-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione
PubChem CID141494237
Molecular FormulaC26H31FOS
Molecular Weight410.60 g/mol
Exact Mass410.21
IUPAC Name3-butyl-4-fluoro-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione
SMILESCCCCc1ccc2c(oc(=S)c3cc(C4CCC(CCC)CC4)ccc32)c1F
InChIInChI=1S/C26H31FOS/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/h12-18H,3-11H2,1-2H3
InChIKeyPNDQWWMLVZYPAU-UHFFFAOYSA-N
XLogP8.87
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 58.87
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

4-fluoro-3-heptyl-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione
CID 141494465
8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione
CID 141494410
4-fluoro-8-(4-heptylcyclohexyl)-3-nonylbenzo[c]chromene-6-thione
CID 141494300
3-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione
CID 141494386
3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromene-6-thione
CID 141494284
8-(4-decylcyclohexyl)-4-fluoro-3-nonylbenzo[c]chromen-6-one
CID 141494617
8-(4-butylcyclohexyl)-3-decyl-4-fluorobenzo[c]chromen-6-one
CID 141494219
4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one
CID 141494453
3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one
CID 141494490
3-butyl-4-fluoro-8-(4-propylphenyl)benzo[c]chromene-6-thione
CID 141230059
8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione
CID 141230104
4-fluoro-8-(4-hexylcyclohexyl)-3-methylbenzo[c]chromen-6-one
CID 141494515

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-fluoro-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione?
The IUPAC name of 3-butyl-4-fluoro-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione (CID 141494237) is 3-butyl-4-fluoro-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione.
What is the SMILES notation for 3-butyl-4-fluoro-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione?
The canonical SMILES for 3-butyl-4-fluoro-8-(4-propylcyclohexyl)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-propylcyclohexyl)benzo[c]chromene-6-thione?
The InChIKey is PNDQWWMLVZYPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FOS/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/h12-18H,3-11H2,1-2H3.
What are the key properties of 3-butyl-4-fluoro-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione?
3-butyl-4-fluoro-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione has a molecular weight of 410.60 g/mol, XLogP of 8.87, 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-propylcyclohexyl)benzo[c]chromene-6-thione is sourced from PubChem (CID 141494237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).