3,3-dimethyl-4-(2-methylsulfanylethylamino)butan-1-ol

C9H21NOS — CID 106146552

IUPAC3,3-dimethyl-4-(2-methylsulfanylethylamino)butan-1-ol
SMILESCSCCNCC(C)(C)CCO
InChIInChI=1S/C9H21NOS/c1-9(2,4-6-11)8-10-5-7-12-3/h10-11H,4-8H2,1-3H3
InChIKeyXHFTWULFKOUMSW-UHFFFAOYSA-N
MW191.34 g/mol
LogP1.35
Rot. Bonds7

About 3,3-dimethyl-4-(2-methylsulfanylethylamino)butan-1-ol

3,3-dimethyl-4-(2-methylsulfanylethylamino)butan-1-ol (PubChem CID 106146552) has the molecular formula C9H21NOS and a molecular weight of 191.34 g/mol. Its IUPAC name is 3,3-dimethyl-4-(2-methylsulfanylethylamino)butan-1-ol.

Molecular Properties

Compound Name3,3-dimethyl-4-(2-methylsulfanylethylamino)butan-1-ol
PubChem CID106146552
Molecular FormulaC9H21NOS
Molecular Weight191.34 g/mol
Exact Mass191.13
IUPAC Name3,3-dimethyl-4-(2-methylsulfanylethylamino)butan-1-ol
SMILESCSCCNCC(C)(C)CCO
InChIInChI=1S/C9H21NOS/c1-9(2,4-6-11)8-10-5-7-12-3/h10-11H,4-8H2,1-3H3
InChIKeyXHFTWULFKOUMSW-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
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

3,3-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol
CID 106146928
4-[(3-hydroxy-3-methylbutyl)amino]-3,3-dimethylbutan-1-ol
CID 106146641
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethylbutanenitrile
CID 106146761
4-(dodecylamino)-3,3-dimethylbutan-1-ol
CID 106146657
4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3,3-dimethylbutan-1-ol
CID 106146692
3,3-dimethyl-4-(prop-2-enylamino)butan-1-ol
CID 106146633
3,3-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butan-1-ol
CID 106146509
N'-hydroxy-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethylbutanimidamide
CID 106148640
5-(4-hydroxybutylamino)-4,4-dimethylpentan-1-ol
CID 106147208
N'-hydroxy-3-[(4-hydroxy-2,2-dimethylbutyl)amino]propanimidamide
CID 106148623
3,3-dimethyl-4-(2-methylpropylamino)butan-1-ol
CID 115876647
4,4-dimethyl-5-(3,3,3-trifluoropropylamino)pentan-1-ol
CID 106147109

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(2-methylsulfanylethylamino)butan-1-ol?
The IUPAC name of 3,3-dimethyl-4-(2-methylsulfanylethylamino)butan-1-ol (CID 106146552) is 3,3-dimethyl-4-(2-methylsulfanylethylamino)butan-1-ol.
What is the SMILES notation for 3,3-dimethyl-4-(2-methylsulfanylethylamino)butan-1-ol?
The canonical SMILES for 3,3-dimethyl-4-(2-methylsulfanylethylamino)butan-1-ol is CSCCNCC(C)(C)CCO.
What is the InChIKey of 3,3-dimethyl-4-(2-methylsulfanylethylamino)butan-1-ol?
The InChIKey is XHFTWULFKOUMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NOS/c1-9(2,4-6-11)8-10-5-7-12-3/h10-11H,4-8H2,1-3H3.
What are the key properties of 3,3-dimethyl-4-(2-methylsulfanylethylamino)butan-1-ol?
3,3-dimethyl-4-(2-methylsulfanylethylamino)butan-1-ol has a molecular weight of 191.34 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(2-methylsulfanylethylamino)butan-1-ol is sourced from PubChem (CID 106146552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).