trans-(1S,2S)-2-(3-methylsulfonylpropylamino)cyclohexan-1-ol

C10H21NO3S — CID 93451135

IUPACtrans-(1S,2S)-2-(3-methylsulfonylpropylamino)cyclohexan-1-ol
SMILESCS(=O)(=O)CCCN[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C10H21NO3S/c1-15(13,14)8-4-7-11-9-5-2-3-6-10(9)12/h9-12H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyXTEAYAJXCDHNET-UWVGGRQHSA-N
MW235.35 g/mol
LogP0.31
Rot. Bonds5

About trans-(1S,2S)-2-(3-methylsulfonylpropylamino)cyclohexan-1-ol

trans-(1S,2S)-2-(3-methylsulfonylpropylamino)cyclohexan-1-ol (PubChem CID 93451135) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-methylsulfonylpropylamino)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-methylsulfonylpropylamino)cyclohexan-1-ol
PubChem CID93451135
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Nametrans-(1S,2S)-2-(3-methylsulfonylpropylamino)cyclohexan-1-ol
SMILESCS(=O)(=O)CCCN[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C10H21NO3S/c1-15(13,14)8-4-7-11-9-5-2-3-6-10(9)12/h9-12H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyXTEAYAJXCDHNET-UWVGGRQHSA-N
XLogP0.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.31
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

2-(3-methylsulfonylpropylamino)cycloheptan-1-ol
CID 61020871
2-(3-methylsulfonylpropylamino)cyclopentan-1-ol
CID 61036604
trans-(1R,2R)-2-(3-methylsulfonylpropylamino)cyclopentan-1-ol
CID 93451298
trans-(1S,2S)-2-[2-[[(1R,2S)-2-hydroxycyclohexyl]amino]ethylamino]cyclohexan-1-ol
CID 92759264
trans-(1R,2R)-2-(pentylamino)cyclohexan-1-ol
CID 102730848
trans-(1S,2S)-2-(4-hydroxypentylamino)cyclohexan-1-ol
CID 106131373
2-(nonylamino)cyclohexan-1-ol
CID 62360571
trans-(1R,2R)-2-(3-cyclopropylpropylamino)cyclohexan-1-ol
CID 102731748
methyl 3-[[(1S,2S)-2-hydroxycyclohexyl]amino]propanoate
CID 102731054
trans-(1R,2R)-2-(4-methylsulfanylbutylamino)cyclohexan-1-ol
CID 102731704
trans-(1S,2S)-2-[3-[methyl(propan-2-yl)amino]propylamino]cyclohexan-1-ol
CID 106045825
N-(cyclopentylmethyl)-3-methylsulfonylpropan-1-amine
CID 61342623

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-methylsulfonylpropylamino)cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(3-methylsulfonylpropylamino)cyclohexan-1-ol (CID 93451135) is trans-(1S,2S)-2-(3-methylsulfonylpropylamino)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(3-methylsulfonylpropylamino)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(3-methylsulfonylpropylamino)cyclohexan-1-ol is CS(=O)(=O)CCCN[C@H]1CCCC[C@@H]1O.
What is the InChIKey of trans-(1S,2S)-2-(3-methylsulfonylpropylamino)cyclohexan-1-ol?
The InChIKey is XTEAYAJXCDHNET-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-15(13,14)8-4-7-11-9-5-2-3-6-10(9)12/h9-12H,2-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(3-methylsulfonylpropylamino)cyclohexan-1-ol?
trans-(1S,2S)-2-(3-methylsulfonylpropylamino)cyclohexan-1-ol has a molecular weight of 235.35 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-methylsulfonylpropylamino)cyclohexan-1-ol is sourced from PubChem (CID 93451135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).