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

C29H37FOS — CID 141494465

IUPAC4-fluoro-3-heptyl-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione
SMILESCCCCCCCc1ccc2c(oc(=S)c3cc(C4CCC(CCC)CC4)ccc32)c1F
InChIInChI=1S/C29H37FOS/c1-3-5-6-7-8-10-22-15-18-25-24-17-16-23(21-13-11-20(9-4-2)12-14-21)19-26(24)29(32)31-28(25)27(22)30/h15-21H,3-14H2,1-2H3
InChIKeyZUTLXSLLOQZMFN-UHFFFAOYSA-N
MW452.68 g/mol
LogP10.04
Rot. Bonds9

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

4-fluoro-3-heptyl-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione (PubChem CID 141494465) has the molecular formula C29H37FOS and a molecular weight of 452.68 g/mol. Its IUPAC name is 4-fluoro-3-heptyl-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione.

Molecular Properties

Compound Name4-fluoro-3-heptyl-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione
PubChem CID141494465
Molecular FormulaC29H37FOS
Molecular Weight452.68 g/mol
Exact Mass452.25
IUPAC Name4-fluoro-3-heptyl-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione
SMILESCCCCCCCc1ccc2c(oc(=S)c3cc(C4CCC(CCC)CC4)ccc32)c1F
InChIInChI=1S/C29H37FOS/c1-3-5-6-7-8-10-22-15-18-25-24-17-16-23(21-13-11-20(9-4-2)12-14-21)19-26(24)29(32)31-28(25)27(22)30/h15-21H,3-14H2,1-2H3
InChIKeyZUTLXSLLOQZMFN-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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-heptyl-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione?
The IUPAC name of 4-fluoro-3-heptyl-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione (CID 141494465) is 4-fluoro-3-heptyl-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione.
What is the SMILES notation for 4-fluoro-3-heptyl-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione?
The canonical SMILES for 4-fluoro-3-heptyl-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione is CCCCCCCc1ccc2c(oc(=S)c3cc(C4CCC(CCC)CC4)ccc32)c1F.
What is the InChIKey of 4-fluoro-3-heptyl-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione?
The InChIKey is ZUTLXSLLOQZMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FOS/c1-3-5-6-7-8-10-22-15-18-25-24-17-16-23(21-13-11-20(9-4-2)12-14-21)19-26(24)29(32)31-28(25)27(22)30/h15-21H,3-14H2,1-2H3.
What are the key properties of 4-fluoro-3-heptyl-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione?
4-fluoro-3-heptyl-8-(4-propylcyclohexyl)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 4-fluoro-3-heptyl-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione is sourced from PubChem (CID 141494465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).