cyclohexane;8-(4-methylcyclohexyl)oct-7-ene-4-thiol

C21H40S — CID 143210185

IUPACcyclohexane;8-(4-methylcyclohexyl)oct-7-ene-4-thiol
SMILESC1CCCCC1.CCCC(S)CCC=CC1CCC(C)CC1
InChIInChI=1S/C15H28S.C6H12/c1-3-6-15(16)8-5-4-7-14-11-9-13(2)10-12-14;1-2-4-6-5-3-1/h4,7,13-16H,3,5-6,8-12H2,1-2H3;1-6H2
InChIKeyIWHXSFLJSZGTBO-UHFFFAOYSA-N
MW324.62 g/mol
LogP7.59
Rot. Bonds6

About cyclohexane;8-(4-methylcyclohexyl)oct-7-ene-4-thiol

cyclohexane;8-(4-methylcyclohexyl)oct-7-ene-4-thiol (PubChem CID 143210185) has the molecular formula C21H40S and a molecular weight of 324.62 g/mol. Its IUPAC name is cyclohexane;8-(4-methylcyclohexyl)oct-7-ene-4-thiol.

Molecular Properties

Compound Namecyclohexane;8-(4-methylcyclohexyl)oct-7-ene-4-thiol
PubChem CID143210185
Molecular FormulaC21H40S
Molecular Weight324.62 g/mol
Exact Mass324.29
IUPAC Namecyclohexane;8-(4-methylcyclohexyl)oct-7-ene-4-thiol
SMILESC1CCCCC1.CCCC(S)CCC=CC1CCC(C)CC1
InChIInChI=1S/C15H28S.C6H12/c1-3-6-15(16)8-5-4-7-14-11-9-13(2)10-12-14;1-2-4-6-5-3-1/h4,7,13-16H,3,5-6,8-12H2,1-2H3;1-6H2
InChIKeyIWHXSFLJSZGTBO-UHFFFAOYSA-N
XLogP7.59
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.62
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-but-1-enyl]-4-methylcyclohexane
CID 21137229
[(E)-hex-1-enyl]cyclopropane
CID 5352188
1-[4-[(1E,5E)-hepta-1,5-dienyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane
CID 59927398
N-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclopropanamine
CID 79591352
heptane-4-thiol
CID 12627260
4-pent-1-enylcyclohexan-1-ol
CID 54384714
1-butyl-3-methyl-6-[(E)-oct-1-enyl]cycloundecane
CID 142942623
N-methyl-3-(4-methylcyclohexyl)-N-propylprop-2-en-1-amine
CID 174464341
1-methyl-4-[(E)-3-methylhept-1-enyl]cyclohexane
CID 144959741
1-[(E)-hex-1-enyl]-4-[(E)-prop-1-enyl]cyclohexane
CID 140650689
non-1-enylcyclopentane
CID 86065492
1-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane;molecular hydrogen
CID 158561859

Frequently Asked Questions

What is the IUPAC name of cyclohexane;8-(4-methylcyclohexyl)oct-7-ene-4-thiol?
The IUPAC name of cyclohexane;8-(4-methylcyclohexyl)oct-7-ene-4-thiol (CID 143210185) is cyclohexane;8-(4-methylcyclohexyl)oct-7-ene-4-thiol.
What is the SMILES notation for cyclohexane;8-(4-methylcyclohexyl)oct-7-ene-4-thiol?
The canonical SMILES for cyclohexane;8-(4-methylcyclohexyl)oct-7-ene-4-thiol is C1CCCCC1.CCCC(S)CCC=CC1CCC(C)CC1.
What is the InChIKey of cyclohexane;8-(4-methylcyclohexyl)oct-7-ene-4-thiol?
The InChIKey is IWHXSFLJSZGTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28S.C6H12/c1-3-6-15(16)8-5-4-7-14-11-9-13(2)10-12-14;1-2-4-6-5-3-1/h4,7,13-16H,3,5-6,8-12H2,1-2H3;1-6H2.
What are the key properties of cyclohexane;8-(4-methylcyclohexyl)oct-7-ene-4-thiol?
cyclohexane;8-(4-methylcyclohexyl)oct-7-ene-4-thiol has a molecular weight of 324.62 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;8-(4-methylcyclohexyl)oct-7-ene-4-thiol is sourced from PubChem (CID 143210185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).