3-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione

C29H37FOS — CID 141494386

IUPAC3-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione
SMILESCCCCCCCCC1CCC(c2ccc3c(c2)c(=S)oc2c(F)c(CC)ccc23)CC1
InChIInChI=1S/C29H37FOS/c1-3-5-6-7-8-9-10-20-11-13-22(14-12-20)23-16-17-24-25-18-15-21(4-2)27(30)28(25)31-29(32)26(24)19-23/h15-20,22H,3-14H2,1-2H3
InChIKeyQBGBZLTUGGWVBM-UHFFFAOYSA-N
MW452.68 g/mol
LogP10.04
Rot. Bonds9

About 3-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione

3-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione (PubChem CID 141494386) has the molecular formula C29H37FOS and a molecular weight of 452.68 g/mol. Its IUPAC name is 3-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione.

Molecular Properties

Compound Name3-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione
PubChem CID141494386
Molecular FormulaC29H37FOS
Molecular Weight452.68 g/mol
Exact Mass452.25
IUPAC Name3-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione
SMILESCCCCCCCCC1CCC(c2ccc3c(c2)c(=S)oc2c(F)c(CC)ccc23)CC1
InChIInChI=1S/C29H37FOS/c1-3-5-6-7-8-9-10-20-11-13-22(14-12-20)23-16-17-24-25-18-15-21(4-2)27(30)28(25)31-29(32)26(24)19-23/h15-20,22H,3-14H2,1-2H3
InChIKeyQBGBZLTUGGWVBM-UHFFFAOYSA-N
XLogP10.04
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 510.04
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-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione
CID 141494410
4-fluoro-8-(4-heptylcyclohexyl)-3-nonylbenzo[c]chromene-6-thione
CID 141494300
4-fluoro-3-heptyl-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione
CID 141494465
3-butyl-4-fluoro-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione
CID 141494237
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
4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one
CID 141494453
8-(4-butylcyclohexyl)-3-decyl-4-fluorobenzo[c]chromen-6-one
CID 141494219
4-fluoro-8-(4-hexylcyclohexyl)-3-methylbenzo[c]chromen-6-one
CID 141494515
3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one
CID 141494490
1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-ol
CID 139850039
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione?
The IUPAC name of 3-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione (CID 141494386) is 3-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione.
What is the SMILES notation for 3-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione?
The canonical SMILES for 3-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione is CCCCCCCCC1CCC(c2ccc3c(c2)c(=S)oc2c(F)c(CC)ccc23)CC1.
What is the InChIKey of 3-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione?
The InChIKey is QBGBZLTUGGWVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FOS/c1-3-5-6-7-8-9-10-20-11-13-22(14-12-20)23-16-17-24-25-18-15-21(4-2)27(30)28(25)31-29(32)26(24)19-23/h15-20,22H,3-14H2,1-2H3.
What are the key properties of 3-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione?
3-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione has a molecular weight of 452.68 g/mol, XLogP of 10.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione is sourced from PubChem (CID 141494386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).