2-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanylethanol

C11H23NOS — CID 79847782

IUPAC2-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanylethanol
SMILESCNC1C(SCCO)CCCC1(C)C
InChIInChI=1S/C11H23NOS/c1-11(2)6-4-5-9(10(11)12-3)14-8-7-13/h9-10,12-13H,4-8H2,1-3H3
InChIKeyGRKDEYXHYHEPLY-UHFFFAOYSA-N
MW217.38 g/mol
LogP1.88
Rot. Bonds4

About 2-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanylethanol

2-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanylethanol (PubChem CID 79847782) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 2-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanylethanol.

Molecular Properties

Compound Name2-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanylethanol
PubChem CID79847782
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name2-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanylethanol
SMILESCNC1C(SCCO)CCCC1(C)C
InChIInChI=1S/C11H23NOS/c1-11(2)6-4-5-9(10(11)12-3)14-8-7-13/h9-10,12-13H,4-8H2,1-3H3
InChIKeyGRKDEYXHYHEPLY-UHFFFAOYSA-N
XLogP1.88
TPSA32.26 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 ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanylethanol?
The IUPAC name of 2-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanylethanol (CID 79847782) is 2-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanylethanol.
What is the SMILES notation for 2-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanylethanol?
The canonical SMILES for 2-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanylethanol is CNC1C(SCCO)CCCC1(C)C.
What is the InChIKey of 2-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanylethanol?
The InChIKey is GRKDEYXHYHEPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-11(2)6-4-5-9(10(11)12-3)14-8-7-13/h9-10,12-13H,4-8H2,1-3H3.
What are the key properties of 2-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanylethanol?
2-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanylethanol has a molecular weight of 217.38 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanylethanol is sourced from PubChem (CID 79847782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).