2,3-dicyclohexylbenzenethiol

C18H26S — CID 22497850

IUPAC2,3-dicyclohexylbenzenethiol
SMILESSc1cccc(C2CCCCC2)c1C1CCCCC1
InChIInChI=1S/C18H26S/c19-17-13-7-12-16(14-8-3-1-4-9-14)18(17)15-10-5-2-6-11-15/h7,12-15,19H,1-6,8-11H2
InChIKeyRMIZNUOQVBOUJB-UHFFFAOYSA-N
MW274.47 g/mol
LogP6.07
Rot. Bonds2

About 2,3-dicyclohexylbenzenethiol

2,3-dicyclohexylbenzenethiol (PubChem CID 22497850) has the molecular formula C18H26S and a molecular weight of 274.47 g/mol. Its IUPAC name is 2,3-dicyclohexylbenzenethiol.

Molecular Properties

Compound Name2,3-dicyclohexylbenzenethiol
PubChem CID22497850
Molecular FormulaC18H26S
Molecular Weight274.47 g/mol
Exact Mass274.18
IUPAC Name2,3-dicyclohexylbenzenethiol
SMILESSc1cccc(C2CCCCC2)c1C1CCCCC1
InChIInChI=1S/C18H26S/c19-17-13-7-12-16(14-8-3-1-4-9-14)18(17)15-10-5-2-6-11-15/h7,12-15,19H,1-6,8-11H2
InChIKeyRMIZNUOQVBOUJB-UHFFFAOYSA-N
XLogP6.07
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.47
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dicyclohexylbenzenethiol?
The IUPAC name of 2,3-dicyclohexylbenzenethiol (CID 22497850) is 2,3-dicyclohexylbenzenethiol.
What is the SMILES notation for 2,3-dicyclohexylbenzenethiol?
The canonical SMILES for 2,3-dicyclohexylbenzenethiol is Sc1cccc(C2CCCCC2)c1C1CCCCC1.
What is the InChIKey of 2,3-dicyclohexylbenzenethiol?
The InChIKey is RMIZNUOQVBOUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26S/c19-17-13-7-12-16(14-8-3-1-4-9-14)18(17)15-10-5-2-6-11-15/h7,12-15,19H,1-6,8-11H2.
What are the key properties of 2,3-dicyclohexylbenzenethiol?
2,3-dicyclohexylbenzenethiol has a molecular weight of 274.47 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dicyclohexylbenzenethiol is sourced from PubChem (CID 22497850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).