3-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol

C13H27NOS — CID 79852844

IUPAC3-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol
SMILESCNC1C(SCC(C)CO)CCCC1(C)C
InChIInChI=1S/C13H27NOS/c1-10(8-15)9-16-11-6-5-7-13(2,3)12(11)14-4/h10-12,14-15H,5-9H2,1-4H3
InChIKeyUYMBWNQKQZYBFD-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.51
Rot. Bonds5

About 3-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol

3-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 79852844) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 3-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol
PubChem CID79852844
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name3-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol
SMILESCNC1C(SCC(C)CO)CCCC1(C)C
InChIInChI=1S/C13H27NOS/c1-10(8-15)9-16-11-6-5-7-13(2,3)12(11)14-4/h10-12,14-15H,5-9H2,1-4H3
InChIKeyUYMBWNQKQZYBFD-UHFFFAOYSA-N
XLogP2.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol (CID 79852844) is 3-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol is CNC1C(SCC(C)CO)CCCC1(C)C.
What is the InChIKey of 3-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is UYMBWNQKQZYBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-10(8-15)9-16-11-6-5-7-13(2,3)12(11)14-4/h10-12,14-15H,5-9H2,1-4H3.
What are the key properties of 3-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol?
3-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 245.43 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-dimethyl-2-(methylamino)cyclohexyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 79852844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).