1-(2-methylidenecyclohexyl)butane-1-thiol

C11H20S — CID 11217648

IUPAC1-(2-methylidenecyclohexyl)butane-1-thiol
SMILESC=C1CCCCC1C(S)CCC
InChIInChI=1S/C11H20S/c1-3-6-11(12)10-8-5-4-7-9(10)2/h10-12H,2-8H2,1H3
InChIKeyGHEGVXRJJAOVGV-UHFFFAOYSA-N
MW184.35 g/mol
LogP3.83
Rot. Bonds3

About 1-(2-methylidenecyclohexyl)butane-1-thiol

1-(2-methylidenecyclohexyl)butane-1-thiol (PubChem CID 11217648) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is 1-(2-methylidenecyclohexyl)butane-1-thiol.

Molecular Properties

Compound Name1-(2-methylidenecyclohexyl)butane-1-thiol
PubChem CID11217648
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name1-(2-methylidenecyclohexyl)butane-1-thiol
SMILESC=C1CCCCC1C(S)CCC
InChIInChI=1S/C11H20S/c1-3-6-11(12)10-8-5-4-7-9(10)2/h10-12H,2-8H2,1H3
InChIKeyGHEGVXRJJAOVGV-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylidenecyclohexyl)butane-1-thiol?
The IUPAC name of 1-(2-methylidenecyclohexyl)butane-1-thiol (CID 11217648) is 1-(2-methylidenecyclohexyl)butane-1-thiol.
What is the SMILES notation for 1-(2-methylidenecyclohexyl)butane-1-thiol?
The canonical SMILES for 1-(2-methylidenecyclohexyl)butane-1-thiol is C=C1CCCCC1C(S)CCC.
What is the InChIKey of 1-(2-methylidenecyclohexyl)butane-1-thiol?
The InChIKey is GHEGVXRJJAOVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S/c1-3-6-11(12)10-8-5-4-7-9(10)2/h10-12H,2-8H2,1H3.
What are the key properties of 1-(2-methylidenecyclohexyl)butane-1-thiol?
1-(2-methylidenecyclohexyl)butane-1-thiol has a molecular weight of 184.35 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidenecyclohexyl)butane-1-thiol is sourced from PubChem (CID 11217648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).