3-(2-amino-5,5-dimethylcyclohexyl)sulfanylbutan-2-ol

C12H25NOS — CID 107772656

IUPAC3-(2-amino-5,5-dimethylcyclohexyl)sulfanylbutan-2-ol
SMILESCC(O)C(C)SC1CC(C)(C)CCC1N
InChIInChI=1S/C12H25NOS/c1-8(14)9(2)15-11-7-12(3,4)6-5-10(11)13/h8-11,14H,5-7,13H2,1-4H3
InChIKeyTWBORFTXBGUJKK-UHFFFAOYSA-N
MW231.41 g/mol
LogP2.39
Rot. Bonds3

About 3-(2-amino-5,5-dimethylcyclohexyl)sulfanylbutan-2-ol

3-(2-amino-5,5-dimethylcyclohexyl)sulfanylbutan-2-ol (PubChem CID 107772656) has the molecular formula C12H25NOS and a molecular weight of 231.41 g/mol. Its IUPAC name is 3-(2-amino-5,5-dimethylcyclohexyl)sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-(2-amino-5,5-dimethylcyclohexyl)sulfanylbutan-2-ol
PubChem CID107772656
Molecular FormulaC12H25NOS
Molecular Weight231.41 g/mol
Exact Mass231.17
IUPAC Name3-(2-amino-5,5-dimethylcyclohexyl)sulfanylbutan-2-ol
SMILESCC(O)C(C)SC1CC(C)(C)CCC1N
InChIInChI=1S/C12H25NOS/c1-8(14)9(2)15-11-7-12(3,4)6-5-10(11)13/h8-11,14H,5-7,13H2,1-4H3
InChIKeyTWBORFTXBGUJKK-UHFFFAOYSA-N
XLogP2.39
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.41
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5,5-dimethylcyclohexyl)sulfanylbutan-2-ol?
The IUPAC name of 3-(2-amino-5,5-dimethylcyclohexyl)sulfanylbutan-2-ol (CID 107772656) is 3-(2-amino-5,5-dimethylcyclohexyl)sulfanylbutan-2-ol.
What is the SMILES notation for 3-(2-amino-5,5-dimethylcyclohexyl)sulfanylbutan-2-ol?
The canonical SMILES for 3-(2-amino-5,5-dimethylcyclohexyl)sulfanylbutan-2-ol is CC(O)C(C)SC1CC(C)(C)CCC1N.
What is the InChIKey of 3-(2-amino-5,5-dimethylcyclohexyl)sulfanylbutan-2-ol?
The InChIKey is TWBORFTXBGUJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-8(14)9(2)15-11-7-12(3,4)6-5-10(11)13/h8-11,14H,5-7,13H2,1-4H3.
What are the key properties of 3-(2-amino-5,5-dimethylcyclohexyl)sulfanylbutan-2-ol?
3-(2-amino-5,5-dimethylcyclohexyl)sulfanylbutan-2-ol has a molecular weight of 231.41 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5,5-dimethylcyclohexyl)sulfanylbutan-2-ol is sourced from PubChem (CID 107772656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).