3-(2-amino-4,6-dimethylcyclohexyl)sulfanylpropan-1-ol

C11H23NOS — CID 66126008

IUPAC3-(2-amino-4,6-dimethylcyclohexyl)sulfanylpropan-1-ol
SMILESCC1CC(C)C(SCCCO)C(N)C1
InChIInChI=1S/C11H23NOS/c1-8-6-9(2)11(10(12)7-8)14-5-3-4-13/h8-11,13H,3-7,12H2,1-2H3
InChIKeyUJIGBNRUPIBVMO-UHFFFAOYSA-N
MW217.38 g/mol
LogP1.86
Rot. Bonds4

About 3-(2-amino-4,6-dimethylcyclohexyl)sulfanylpropan-1-ol

3-(2-amino-4,6-dimethylcyclohexyl)sulfanylpropan-1-ol (PubChem CID 66126008) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 3-(2-amino-4,6-dimethylcyclohexyl)sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-(2-amino-4,6-dimethylcyclohexyl)sulfanylpropan-1-ol
PubChem CID66126008
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name3-(2-amino-4,6-dimethylcyclohexyl)sulfanylpropan-1-ol
SMILESCC1CC(C)C(SCCCO)C(N)C1
InChIInChI=1S/C11H23NOS/c1-8-6-9(2)11(10(12)7-8)14-5-3-4-13/h8-11,13H,3-7,12H2,1-2H3
InChIKeyUJIGBNRUPIBVMO-UHFFFAOYSA-N
XLogP1.86
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4,6-dimethylcyclohexyl)sulfanylpropan-1-ol?
The IUPAC name of 3-(2-amino-4,6-dimethylcyclohexyl)sulfanylpropan-1-ol (CID 66126008) is 3-(2-amino-4,6-dimethylcyclohexyl)sulfanylpropan-1-ol.
What is the SMILES notation for 3-(2-amino-4,6-dimethylcyclohexyl)sulfanylpropan-1-ol?
The canonical SMILES for 3-(2-amino-4,6-dimethylcyclohexyl)sulfanylpropan-1-ol is CC1CC(C)C(SCCCO)C(N)C1.
What is the InChIKey of 3-(2-amino-4,6-dimethylcyclohexyl)sulfanylpropan-1-ol?
The InChIKey is UJIGBNRUPIBVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-8-6-9(2)11(10(12)7-8)14-5-3-4-13/h8-11,13H,3-7,12H2,1-2H3.
What are the key properties of 3-(2-amino-4,6-dimethylcyclohexyl)sulfanylpropan-1-ol?
3-(2-amino-4,6-dimethylcyclohexyl)sulfanylpropan-1-ol has a molecular weight of 217.38 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4,6-dimethylcyclohexyl)sulfanylpropan-1-ol is sourced from PubChem (CID 66126008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).