[3-(3-methoxypropylsulfanyl)-1-(methylamino)cyclohexyl]methanol

C12H25NO2S — CID 79640677

IUPAC[3-(3-methoxypropylsulfanyl)-1-(methylamino)cyclohexyl]methanol
SMILESCNC1(CO)CCCC(SCCCOC)C1
InChIInChI=1S/C12H25NO2S/c1-13-12(10-14)6-3-5-11(9-12)16-8-4-7-15-2/h11,13-14H,3-10H2,1-2H3
InChIKeyJSWSYEYWPCLKIW-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.65
Rot. Bonds7

About [3-(3-methoxypropylsulfanyl)-1-(methylamino)cyclohexyl]methanol

[3-(3-methoxypropylsulfanyl)-1-(methylamino)cyclohexyl]methanol (PubChem CID 79640677) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is [3-(3-methoxypropylsulfanyl)-1-(methylamino)cyclohexyl]methanol.

Molecular Properties

Compound Name[3-(3-methoxypropylsulfanyl)-1-(methylamino)cyclohexyl]methanol
PubChem CID79640677
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name[3-(3-methoxypropylsulfanyl)-1-(methylamino)cyclohexyl]methanol
SMILESCNC1(CO)CCCC(SCCCOC)C1
InChIInChI=1S/C12H25NO2S/c1-13-12(10-14)6-3-5-11(9-12)16-8-4-7-15-2/h11,13-14H,3-10H2,1-2H3
InChIKeyJSWSYEYWPCLKIW-UHFFFAOYSA-N
XLogP1.65
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate
CID 79634347
[3-(2-methoxyethoxy)-1-(methylamino)cyclohexyl]methanol
CID 79640574
[1-(ethylamino)-3-pentylsulfanylcyclohexyl]methanol
CID 107764670
methyl 1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate
CID 79634851
[1-(methylamino)-3-(3-methylbutan-2-ylsulfanyl)cyclohexyl]methanol
CID 107764753
[3-[2-(2-methoxyethoxy)ethoxy]-1-(methylamino)cyclohexyl]methanol
CID 104567748
[3-cyclopentylsulfanyl-1-(methylamino)cyclopentyl]methanol
CID 79646566
1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxamide
CID 79635892
[3-(cyclopentylmethylsulfanyl)-1-(methylamino)cyclopentyl]methanol
CID 79644808
[1-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexyl]methanol
CID 79640204
1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid
CID 79656319
[1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexyl]methanol
CID 79640287

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxypropylsulfanyl)-1-(methylamino)cyclohexyl]methanol?
The IUPAC name of [3-(3-methoxypropylsulfanyl)-1-(methylamino)cyclohexyl]methanol (CID 79640677) is [3-(3-methoxypropylsulfanyl)-1-(methylamino)cyclohexyl]methanol.
What is the SMILES notation for [3-(3-methoxypropylsulfanyl)-1-(methylamino)cyclohexyl]methanol?
The canonical SMILES for [3-(3-methoxypropylsulfanyl)-1-(methylamino)cyclohexyl]methanol is CNC1(CO)CCCC(SCCCOC)C1.
What is the InChIKey of [3-(3-methoxypropylsulfanyl)-1-(methylamino)cyclohexyl]methanol?
The InChIKey is JSWSYEYWPCLKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-13-12(10-14)6-3-5-11(9-12)16-8-4-7-15-2/h11,13-14H,3-10H2,1-2H3.
What are the key properties of [3-(3-methoxypropylsulfanyl)-1-(methylamino)cyclohexyl]methanol?
[3-(3-methoxypropylsulfanyl)-1-(methylamino)cyclohexyl]methanol has a molecular weight of 247.40 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxypropylsulfanyl)-1-(methylamino)cyclohexyl]methanol is sourced from PubChem (CID 79640677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).