4-(4-heptylcyclohexen-1-yl)benzenethiol

C19H28S — CID 173376322

IUPAC4-(4-heptylcyclohexen-1-yl)benzenethiol
SMILESCCCCCCCC1CC=C(c2ccc(S)cc2)CC1
InChIInChI=1S/C19H28S/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(20)15-13-18/h10,12-16,20H,2-9,11H2,1H3
InChIKeyZTIJNPBGVGOXRF-UHFFFAOYSA-N
MW288.50 g/mol
LogP6.52
Rot. Bonds7

About 4-(4-heptylcyclohexen-1-yl)benzenethiol

4-(4-heptylcyclohexen-1-yl)benzenethiol (PubChem CID 173376322) has the molecular formula C19H28S and a molecular weight of 288.50 g/mol. Its IUPAC name is 4-(4-heptylcyclohexen-1-yl)benzenethiol.

Molecular Properties

Compound Name4-(4-heptylcyclohexen-1-yl)benzenethiol
PubChem CID173376322
Molecular FormulaC19H28S
Molecular Weight288.50 g/mol
Exact Mass288.19
IUPAC Name4-(4-heptylcyclohexen-1-yl)benzenethiol
SMILESCCCCCCCC1CC=C(c2ccc(S)cc2)CC1
InChIInChI=1S/C19H28S/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(20)15-13-18/h10,12-16,20H,2-9,11H2,1H3
InChIKeyZTIJNPBGVGOXRF-UHFFFAOYSA-N
XLogP6.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.50
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103
1-(4-decylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538384
1-(4-hexylcyclohexen-1-yl)-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 20538280
1-(4-hexylcyclohexen-1-yl)-4-propylbenzene
CID 54541289
pentakis(4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]benzenethiol);pentahydrofluoride
CID 173376232
1-(4-pentylcyclohexen-1-yl)-4-phenylbenzene
CID 5135294
1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene
CID 57078730
4-(4-octylcyclohexen-1-yl)benzonitrile
CID 70571980
1-(4-butylcyclohexen-1-yl)-4-hexylbenzene
CID 54268995
1-(4-butylcyclohexen-1-yl)-4-(4-nonylcyclohexyl)benzene
CID 20538204
1-[4-(2-methylbutyl)cyclohexen-1-yl]-4-[4-(4-pentylcyclohexen-1-yl)phenyl]benzene
CID 20538151
2-ethyl-6-(4-heptylcyclohexen-1-yl)naphthalene
CID 20500322

Frequently Asked Questions

What is the IUPAC name of 4-(4-heptylcyclohexen-1-yl)benzenethiol?
The IUPAC name of 4-(4-heptylcyclohexen-1-yl)benzenethiol (CID 173376322) is 4-(4-heptylcyclohexen-1-yl)benzenethiol.
What is the SMILES notation for 4-(4-heptylcyclohexen-1-yl)benzenethiol?
The canonical SMILES for 4-(4-heptylcyclohexen-1-yl)benzenethiol is CCCCCCCC1CC=C(c2ccc(S)cc2)CC1.
What is the InChIKey of 4-(4-heptylcyclohexen-1-yl)benzenethiol?
The InChIKey is ZTIJNPBGVGOXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28S/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(20)15-13-18/h10,12-16,20H,2-9,11H2,1H3.
What are the key properties of 4-(4-heptylcyclohexen-1-yl)benzenethiol?
4-(4-heptylcyclohexen-1-yl)benzenethiol has a molecular weight of 288.50 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-heptylcyclohexen-1-yl)benzenethiol is sourced from PubChem (CID 173376322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).