8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione

C35H49FOS — CID 141494410

IUPAC8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione
SMILESCCCCCCCCCCC1CCC(c2ccc3c(c2)c(=S)oc2c(F)c(CCCCCC)ccc23)CC1
InChIInChI=1S/C35H49FOS/c1-3-5-7-9-10-11-12-13-15-26-17-19-27(20-18-26)29-22-23-30-31-24-21-28(16-14-8-6-4-2)33(36)34(31)37-35(38)32(30)25-29/h21-27H,3-20H2,1-2H3
InChIKeyDAOHTDRWFVPADD-UHFFFAOYSA-N
MW536.84 g/mol
LogP12.38
Rot. Bonds15

About 8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione

8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione (PubChem CID 141494410) has the molecular formula C35H49FOS and a molecular weight of 536.84 g/mol. Its IUPAC name is 8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione.

Molecular Properties

Compound Name8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione
PubChem CID141494410
Molecular FormulaC35H49FOS
Molecular Weight536.84 g/mol
Exact Mass536.35
IUPAC Name8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione
SMILESCCCCCCCCCCC1CCC(c2ccc3c(c2)c(=S)oc2c(F)c(CCCCCC)ccc23)CC1
InChIInChI=1S/C35H49FOS/c1-3-5-7-9-10-11-12-13-15-26-17-19-27(20-18-26)29-22-23-30-31-24-21-28(16-14-8-6-4-2)33(36)34(31)37-35(38)32(30)25-29/h21-27H,3-20H2,1-2H3
InChIKeyDAOHTDRWFVPADD-UHFFFAOYSA-N
XLogP12.38
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.84
LogP ≤ 512.38
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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Frequently Asked Questions

What is the IUPAC name of 8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione?
The IUPAC name of 8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione (CID 141494410) is 8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione.
What is the SMILES notation for 8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione?
The canonical SMILES for 8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione is CCCCCCCCCCC1CCC(c2ccc3c(c2)c(=S)oc2c(F)c(CCCCCC)ccc23)CC1.
What is the InChIKey of 8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione?
The InChIKey is DAOHTDRWFVPADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49FOS/c1-3-5-7-9-10-11-12-13-15-26-17-19-27(20-18-26)29-22-23-30-31-24-21-28(16-14-8-6-4-2)33(36)34(31)37-35(38)32(30)25-29/h21-27H,3-20H2,1-2H3.
What are the key properties of 8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione?
8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione has a molecular weight of 536.84 g/mol, XLogP of 12.38, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione is sourced from PubChem (CID 141494410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).