2-ethyl-2-(2-methylsulfanylethylamino)butan-1-ol

C9H21NOS — CID 115648487

IUPAC2-ethyl-2-(2-methylsulfanylethylamino)butan-1-ol
SMILESCCC(CC)(CO)NCCSC
InChIInChI=1S/C9H21NOS/c1-4-9(5-2,8-11)10-6-7-12-3/h10-11H,4-8H2,1-3H3
InChIKeyPVMGGSCXIRGLLY-UHFFFAOYSA-N
MW191.34 g/mol
LogP1.49
Rot. Bonds7

About 2-ethyl-2-(2-methylsulfanylethylamino)butan-1-ol

2-ethyl-2-(2-methylsulfanylethylamino)butan-1-ol (PubChem CID 115648487) has the molecular formula C9H21NOS and a molecular weight of 191.34 g/mol. Its IUPAC name is 2-ethyl-2-(2-methylsulfanylethylamino)butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-(2-methylsulfanylethylamino)butan-1-ol
PubChem CID115648487
Molecular FormulaC9H21NOS
Molecular Weight191.34 g/mol
Exact Mass191.13
IUPAC Name2-ethyl-2-(2-methylsulfanylethylamino)butan-1-ol
SMILESCCC(CC)(CO)NCCSC
InChIInChI=1S/C9H21NOS/c1-4-9(5-2,8-11)10-6-7-12-3/h10-11H,4-8H2,1-3H3
InChIKeyPVMGGSCXIRGLLY-UHFFFAOYSA-N
XLogP1.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-(hydroxymethyl)-2-(2-hydroxysulfanylethylamino)propane-1,3-diol
CID 163296526
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide
CID 104630014
2-ethyl-2-(2-methylsulfonylethylamino)butan-1-ol
CID 62517259
2-ethyl-2-(4-hydroxybutylamino)propane-1,3-diol
CID 107865357
2-ethyl-2-(prop-2-ynylamino)butan-1-ol
CID 62517969
(2R)-2-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-methylsulfanylbutanamide
CID 107865640
2-ethyl-2-(2-ethylbutylamino)butan-1-ol
CID 62517481
2-ethyl-2-(prop-2-enylamino)butan-1-ol
CID 62517970
2-(2,2-difluoroethylamino)-2-ethylbutan-1-ol
CID 62518519
2-ethyl-2-(2-pyrrolidin-1-ylethylamino)propane-1,3-diol
CID 107912102
2-ethyl-2-(3-phenylpropylamino)butan-1-ol
CID 55081812
5-butan-2-ylsulfanyl-2-ethyl-2-(propylamino)pentan-1-ol
CID 106811083

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2-methylsulfanylethylamino)butan-1-ol?
The IUPAC name of 2-ethyl-2-(2-methylsulfanylethylamino)butan-1-ol (CID 115648487) is 2-ethyl-2-(2-methylsulfanylethylamino)butan-1-ol.
What is the SMILES notation for 2-ethyl-2-(2-methylsulfanylethylamino)butan-1-ol?
The canonical SMILES for 2-ethyl-2-(2-methylsulfanylethylamino)butan-1-ol is CCC(CC)(CO)NCCSC.
What is the InChIKey of 2-ethyl-2-(2-methylsulfanylethylamino)butan-1-ol?
The InChIKey is PVMGGSCXIRGLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NOS/c1-4-9(5-2,8-11)10-6-7-12-3/h10-11H,4-8H2,1-3H3.
What are the key properties of 2-ethyl-2-(2-methylsulfanylethylamino)butan-1-ol?
2-ethyl-2-(2-methylsulfanylethylamino)butan-1-ol has a molecular weight of 191.34 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2-methylsulfanylethylamino)butan-1-ol is sourced from PubChem (CID 115648487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).