3-[(2-ethylcyclohexyl)amino]-2-methylsulfanylbutan-1-ol

C13H27NOS — CID 115997463

IUPAC3-[(2-ethylcyclohexyl)amino]-2-methylsulfanylbutan-1-ol
SMILESCCC1CCCCC1NC(C)C(CO)SC
InChIInChI=1S/C13H27NOS/c1-4-11-7-5-6-8-12(11)14-10(2)13(9-15)16-3/h10-15H,4-9H2,1-3H3
InChIKeyRASOUIWCXAVXMW-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.66
Rot. Bonds6

About 3-[(2-ethylcyclohexyl)amino]-2-methylsulfanylbutan-1-ol

3-[(2-ethylcyclohexyl)amino]-2-methylsulfanylbutan-1-ol (PubChem CID 115997463) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 3-[(2-ethylcyclohexyl)amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(2-ethylcyclohexyl)amino]-2-methylsulfanylbutan-1-ol
PubChem CID115997463
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name3-[(2-ethylcyclohexyl)amino]-2-methylsulfanylbutan-1-ol
SMILESCCC1CCCCC1NC(C)C(CO)SC
InChIInChI=1S/C13H27NOS/c1-4-11-7-5-6-8-12(11)14-10(2)13(9-15)16-3/h10-15H,4-9H2,1-3H3
InChIKeyRASOUIWCXAVXMW-UHFFFAOYSA-N
XLogP2.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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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Related Compounds

2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]cycloheptan-1-ol
CID 106160712
2-[[(1R,2R)-2-ethylcyclohexyl]amino]propane-1,3-diol
CID 96980456
N-(1,1-difluoropropan-2-yl)-2-ethylcyclohexan-1-amine
CID 102868581
2-methylsulfanyl-3-[(2-methylsulfonylcyclopentyl)amino]butan-1-ol
CID 103914098
N-[(1S)-1-cyclopentylethyl]-2-ethylcyclohexan-1-amine
CID 81386660
3-[[2-(hydroxymethyl)cyclohexyl]amino]butan-2-ol
CID 104934399
2-ethyl-N-(4-methylpentan-2-yl)cyclohexan-1-amine
CID 21355496
3-[(2-ethylcyclopentyl)amino]-4-methylsulfanylbutan-1-ol
CID 115723242
[2-(1,1-difluoropropan-2-ylamino)cyclohexyl]methanol
CID 103096667
2-[(2-ethylcyclohexyl)amino]-N'-hydroxypropanimidamide
CID 77031616
2-[(2-ethylcyclohexyl)amino]-N,N-dimethylpropanamide
CID 61467050
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)cyclopropanesulfonamide
CID 103861132

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylcyclohexyl)amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(2-ethylcyclohexyl)amino]-2-methylsulfanylbutan-1-ol (CID 115997463) is 3-[(2-ethylcyclohexyl)amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(2-ethylcyclohexyl)amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(2-ethylcyclohexyl)amino]-2-methylsulfanylbutan-1-ol is CCC1CCCCC1NC(C)C(CO)SC.
What is the InChIKey of 3-[(2-ethylcyclohexyl)amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is RASOUIWCXAVXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-4-11-7-5-6-8-12(11)14-10(2)13(9-15)16-3/h10-15H,4-9H2,1-3H3.
What are the key properties of 3-[(2-ethylcyclohexyl)amino]-2-methylsulfanylbutan-1-ol?
3-[(2-ethylcyclohexyl)amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 245.43 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylcyclohexyl)amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 115997463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).