4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-thiol

C19H34S — CID 88553136

IUPAC4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-thiol
SMILESCC1CCC(C2CCC(C3CCC(S)CC3)CC2)CC1
InChIInChI=1S/C19H34S/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19(20)13-11-18/h14-20H,2-13H2,1H3
InChIKeyFBYJHWLCNKTPSB-UHFFFAOYSA-N
MW294.55 g/mol
LogP6.11
Rot. Bonds2

About 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-thiol

4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-thiol (PubChem CID 88553136) has the molecular formula C19H34S and a molecular weight of 294.55 g/mol. Its IUPAC name is 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-thiol.

Molecular Properties

Compound Name4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-thiol
PubChem CID88553136
Molecular FormulaC19H34S
Molecular Weight294.55 g/mol
Exact Mass294.24
IUPAC Name4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-thiol
SMILESCC1CCC(C2CCC(C3CCC(S)CC3)CC2)CC1
InChIInChI=1S/C19H34S/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19(20)13-11-18/h14-20H,2-13H2,1H3
InChIKeyFBYJHWLCNKTPSB-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.55
LogP ≤ 56.11
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

1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;hydrate
CID 169431622
5-methylcyclooctane-1-thiol
CID 71417831
1-methyl-4-(4-methylcyclohexyl)cyclohexane
CID 90698417
(2R,7R)-2,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 91751840
bis(1,4-dimethylcyclohexane);methane
CID 161326462
trans-(2R,4R)-1,2-dimethyl-4-(4-methylcyclohexyl)cyclohexane
CID 59970721
1-cyclohexyl-4-methylcyclohexane;bis(yttrium)
CID 18720967
1-ethyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850420
methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane
CID 160901887
1,4-dimethylcyclohexane;methanol
CID 70358527
1,4-dimethylcyclohexane;ethane;sulfane
CID 142040311
tris(1,4-dimethylcyclohexane);methane;yttrium
CID 165073168

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-thiol?
The IUPAC name of 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-thiol (CID 88553136) is 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-thiol.
What is the SMILES notation for 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-thiol?
The canonical SMILES for 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-thiol is CC1CCC(C2CCC(C3CCC(S)CC3)CC2)CC1.
What is the InChIKey of 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-thiol?
The InChIKey is FBYJHWLCNKTPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34S/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19(20)13-11-18/h14-20H,2-13H2,1H3.
What are the key properties of 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-thiol?
4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-thiol has a molecular weight of 294.55 g/mol, XLogP of 6.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-thiol is sourced from PubChem (CID 88553136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).