trans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexan-1-ol

C11H23NO2S — CID 106310392

IUPACtrans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexan-1-ol
SMILESOCCCSCCN[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C11H23NO2S/c13-7-3-8-15-9-6-12-10-4-1-2-5-11(10)14/h10-14H,1-9H2/t10-,11-/m0/s1
InChIKeyZRPZVZPAFCWWFY-QWRGUYRKSA-N
MW233.38 g/mol
LogP1.00
Rot. Bonds7

About trans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexan-1-ol

trans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexan-1-ol (PubChem CID 106310392) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is trans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexan-1-ol
PubChem CID106310392
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Nametrans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexan-1-ol
SMILESOCCCSCCN[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C11H23NO2S/c13-7-3-8-15-9-6-12-10-4-1-2-5-11(10)14/h10-14H,1-9H2/t10-,11-/m0/s1
InChIKeyZRPZVZPAFCWWFY-QWRGUYRKSA-N
XLogP1.00
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclopentan-1-ol
CID 106310200
3-[2-[(2-cyclohexylcyclohexyl)amino]ethylsulfanyl]propan-1-ol
CID 106309376
2-[2-(3-hydroxypropylsulfanyl)ethylamino]cycloheptane-1-carbonitrile
CID 114171871
trans-(1S,2S)-2-[2-[[(1R,2S)-2-hydroxycyclohexyl]amino]ethylamino]cyclohexan-1-ol
CID 92759264
3-[2-[(2-pyrrolidin-2-ylcyclohexyl)amino]ethylsulfanyl]propan-1-ol
CID 106309489
trans-(1R,2R)-2-(4-methylsulfanylbutylamino)cyclohexan-1-ol
CID 102731704
trans-(1R,2R)-2-(3-methylsulfanylpropylamino)cyclopentan-1-ol
CID 102733502
3-[2-(piperidin-3-ylamino)ethylsulfanyl]propan-1-ol
CID 106309561
trans-(1R,2R)-2-(pentylamino)cyclohexan-1-ol
CID 102730848
trans-(1R,2R)-2-(3-cyclopropylpropylamino)cyclohexan-1-ol
CID 102731748
3-[2-(azepan-4-ylamino)ethylsulfanyl]propan-1-ol
CID 106309417
2-(nonylamino)cyclohexan-1-ol
CID 62360571

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexan-1-ol (CID 106310392) is trans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexan-1-ol is OCCCSCCN[C@H]1CCCC[C@@H]1O.
What is the InChIKey of trans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexan-1-ol?
The InChIKey is ZRPZVZPAFCWWFY-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H23NO2S/c13-7-3-8-15-9-6-12-10-4-1-2-5-11(10)14/h10-14H,1-9H2/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexan-1-ol?
trans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexan-1-ol has a molecular weight of 233.38 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexan-1-ol is sourced from PubChem (CID 106310392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).