4-[2-(4-butylcyclohexyl)ethyl]benzenethiol

C18H28S — CID 173376094

IUPAC4-[2-(4-butylcyclohexyl)ethyl]benzenethiol
SMILESCCCCC1CCC(CCc2ccc(S)cc2)CC1
InChIInChI=1S/C18H28S/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-13-18(19)14-12-17/h11-16,19H,2-10H2,1H3
InChIKeyZLDHJZXTHPEMLD-UHFFFAOYSA-N
MW276.49 g/mol
LogP5.90
Rot. Bonds6

About 4-[2-(4-butylcyclohexyl)ethyl]benzenethiol

4-[2-(4-butylcyclohexyl)ethyl]benzenethiol (PubChem CID 173376094) has the molecular formula C18H28S and a molecular weight of 276.49 g/mol. Its IUPAC name is 4-[2-(4-butylcyclohexyl)ethyl]benzenethiol.

Molecular Properties

Compound Name4-[2-(4-butylcyclohexyl)ethyl]benzenethiol
PubChem CID173376094
Molecular FormulaC18H28S
Molecular Weight276.49 g/mol
Exact Mass276.19
IUPAC Name4-[2-(4-butylcyclohexyl)ethyl]benzenethiol
SMILESCCCCC1CCC(CCc2ccc(S)cc2)CC1
InChIInChI=1S/C18H28S/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-13-18(19)14-12-17/h11-16,19H,2-10H2,1H3
InChIKeyZLDHJZXTHPEMLD-UHFFFAOYSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.49
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol
CID 173376301
pentakis(4-[2-(4-butoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
CID 173376193
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
2-(4-butylcyclohexyl)ethylbenzene
CID 19899703
pentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride
CID 173376062
[4-[2-(4-butylphenyl)ethyl]cyclohexyl]methanamine
CID 59546082
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 14439252
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[4-(fluoromethyl)phenyl]benzene
CID 21265275
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708
pentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride
CID 173376017
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene
CID 139787998

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butylcyclohexyl)ethyl]benzenethiol?
The IUPAC name of 4-[2-(4-butylcyclohexyl)ethyl]benzenethiol (CID 173376094) is 4-[2-(4-butylcyclohexyl)ethyl]benzenethiol.
What is the SMILES notation for 4-[2-(4-butylcyclohexyl)ethyl]benzenethiol?
The canonical SMILES for 4-[2-(4-butylcyclohexyl)ethyl]benzenethiol is CCCCC1CCC(CCc2ccc(S)cc2)CC1.
What is the InChIKey of 4-[2-(4-butylcyclohexyl)ethyl]benzenethiol?
The InChIKey is ZLDHJZXTHPEMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28S/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-13-18(19)14-12-17/h11-16,19H,2-10H2,1H3.
What are the key properties of 4-[2-(4-butylcyclohexyl)ethyl]benzenethiol?
4-[2-(4-butylcyclohexyl)ethyl]benzenethiol has a molecular weight of 276.49 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butylcyclohexyl)ethyl]benzenethiol is sourced from PubChem (CID 173376094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).