3-(2-amino-3,3-dimethylcyclohexyl)sulfanyl-2-methylpropan-1-ol

C12H25NOS — CID 79852757

IUPAC3-(2-amino-3,3-dimethylcyclohexyl)sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSC1CCCC(C)(C)C1N
InChIInChI=1S/C12H25NOS/c1-9(7-14)8-15-10-5-4-6-12(2,3)11(10)13/h9-11,14H,4-8,13H2,1-3H3
InChIKeyVQJDKTNPVCPSNO-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.25
Rot. Bonds4

About 3-(2-amino-3,3-dimethylcyclohexyl)sulfanyl-2-methylpropan-1-ol

3-(2-amino-3,3-dimethylcyclohexyl)sulfanyl-2-methylpropan-1-ol (PubChem CID 79852757) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 3-(2-amino-3,3-dimethylcyclohexyl)sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-(2-amino-3,3-dimethylcyclohexyl)sulfanyl-2-methylpropan-1-ol
PubChem CID79852757
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name3-(2-amino-3,3-dimethylcyclohexyl)sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSC1CCCC(C)(C)C1N
InChIInChI=1S/C12H25NOS/c1-9(7-14)8-15-10-5-4-6-12(2,3)11(10)13/h9-11,14H,4-8,13H2,1-3H3
InChIKeyVQJDKTNPVCPSNO-UHFFFAOYSA-N
XLogP2.25
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3,3-dimethylcyclohexyl)sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-(2-amino-3,3-dimethylcyclohexyl)sulfanyl-2-methylpropan-1-ol (CID 79852757) is 3-(2-amino-3,3-dimethylcyclohexyl)sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-(2-amino-3,3-dimethylcyclohexyl)sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-(2-amino-3,3-dimethylcyclohexyl)sulfanyl-2-methylpropan-1-ol is CC(CO)CSC1CCCC(C)(C)C1N.
What is the InChIKey of 3-(2-amino-3,3-dimethylcyclohexyl)sulfanyl-2-methylpropan-1-ol?
The InChIKey is VQJDKTNPVCPSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-9(7-14)8-15-10-5-4-6-12(2,3)11(10)13/h9-11,14H,4-8,13H2,1-3H3.
What are the key properties of 3-(2-amino-3,3-dimethylcyclohexyl)sulfanyl-2-methylpropan-1-ol?
3-(2-amino-3,3-dimethylcyclohexyl)sulfanyl-2-methylpropan-1-ol has a molecular weight of 231.40 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3,3-dimethylcyclohexyl)sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 79852757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).