3-(2-amino-3,3-dimethylcyclohexyl)sulfanylpropane-1,2-diol

C11H23NO2S — CID 79852406

IUPAC3-(2-amino-3,3-dimethylcyclohexyl)sulfanylpropane-1,2-diol
SMILESCC1(C)CCCC(SCC(O)CO)C1N
InChIInChI=1S/C11H23NO2S/c1-11(2)5-3-4-9(10(11)12)15-7-8(14)6-13/h8-10,13-14H,3-7,12H2,1-2H3
InChIKeyLPQHEYXZPJYPHW-UHFFFAOYSA-N
MW233.38 g/mol
LogP0.98
Rot. Bonds4

About 3-(2-amino-3,3-dimethylcyclohexyl)sulfanylpropane-1,2-diol

3-(2-amino-3,3-dimethylcyclohexyl)sulfanylpropane-1,2-diol (PubChem CID 79852406) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is 3-(2-amino-3,3-dimethylcyclohexyl)sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-(2-amino-3,3-dimethylcyclohexyl)sulfanylpropane-1,2-diol
PubChem CID79852406
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name3-(2-amino-3,3-dimethylcyclohexyl)sulfanylpropane-1,2-diol
SMILESCC1(C)CCCC(SCC(O)CO)C1N
InChIInChI=1S/C11H23NO2S/c1-11(2)5-3-4-9(10(11)12)15-7-8(14)6-13/h8-10,13-14H,3-7,12H2,1-2H3
InChIKeyLPQHEYXZPJYPHW-UHFFFAOYSA-N
XLogP0.98
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3,3-dimethylcyclohexyl)sulfanylpropane-1,2-diol?
The IUPAC name of 3-(2-amino-3,3-dimethylcyclohexyl)sulfanylpropane-1,2-diol (CID 79852406) is 3-(2-amino-3,3-dimethylcyclohexyl)sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-(2-amino-3,3-dimethylcyclohexyl)sulfanylpropane-1,2-diol?
The canonical SMILES for 3-(2-amino-3,3-dimethylcyclohexyl)sulfanylpropane-1,2-diol is CC1(C)CCCC(SCC(O)CO)C1N.
What is the InChIKey of 3-(2-amino-3,3-dimethylcyclohexyl)sulfanylpropane-1,2-diol?
The InChIKey is LPQHEYXZPJYPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-11(2)5-3-4-9(10(11)12)15-7-8(14)6-13/h8-10,13-14H,3-7,12H2,1-2H3.
What are the key properties of 3-(2-amino-3,3-dimethylcyclohexyl)sulfanylpropane-1,2-diol?
3-(2-amino-3,3-dimethylcyclohexyl)sulfanylpropane-1,2-diol has a molecular weight of 233.38 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3,3-dimethylcyclohexyl)sulfanylpropane-1,2-diol is sourced from PubChem (CID 79852406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).