2-methyl-3-[3-(propylamino)cyclohexyl]sulfanylpropan-1-ol

C13H27NOS — CID 66104134

IUPAC2-methyl-3-[3-(propylamino)cyclohexyl]sulfanylpropan-1-ol
SMILESCCCNC1CCCC(SCC(C)CO)C1
InChIInChI=1S/C13H27NOS/c1-3-7-14-12-5-4-6-13(8-12)16-10-11(2)9-15/h11-15H,3-10H2,1-2H3
InChIKeyGHZQIBMLJJVPMS-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.66
Rot. Bonds7

About 2-methyl-3-[3-(propylamino)cyclohexyl]sulfanylpropan-1-ol

2-methyl-3-[3-(propylamino)cyclohexyl]sulfanylpropan-1-ol (PubChem CID 66104134) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 2-methyl-3-[3-(propylamino)cyclohexyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[3-(propylamino)cyclohexyl]sulfanylpropan-1-ol
PubChem CID66104134
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name2-methyl-3-[3-(propylamino)cyclohexyl]sulfanylpropan-1-ol
SMILESCCCNC1CCCC(SCC(C)CO)C1
InChIInChI=1S/C13H27NOS/c1-3-7-14-12-5-4-6-13(8-12)16-10-11(2)9-15/h11-15H,3-10H2,1-2H3
InChIKeyGHZQIBMLJJVPMS-UHFFFAOYSA-N
XLogP2.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(propylamino)cyclohexyl]sulfanylpropan-1-ol?
The IUPAC name of 2-methyl-3-[3-(propylamino)cyclohexyl]sulfanylpropan-1-ol (CID 66104134) is 2-methyl-3-[3-(propylamino)cyclohexyl]sulfanylpropan-1-ol.
What is the SMILES notation for 2-methyl-3-[3-(propylamino)cyclohexyl]sulfanylpropan-1-ol?
The canonical SMILES for 2-methyl-3-[3-(propylamino)cyclohexyl]sulfanylpropan-1-ol is CCCNC1CCCC(SCC(C)CO)C1.
What is the InChIKey of 2-methyl-3-[3-(propylamino)cyclohexyl]sulfanylpropan-1-ol?
The InChIKey is GHZQIBMLJJVPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-3-7-14-12-5-4-6-13(8-12)16-10-11(2)9-15/h11-15H,3-10H2,1-2H3.
What are the key properties of 2-methyl-3-[3-(propylamino)cyclohexyl]sulfanylpropan-1-ol?
2-methyl-3-[3-(propylamino)cyclohexyl]sulfanylpropan-1-ol has a molecular weight of 245.43 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(propylamino)cyclohexyl]sulfanylpropan-1-ol is sourced from PubChem (CID 66104134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).