3-methyl-N-(2-methylsulfinylethyl)butan-1-amine

C8H19NOS — CID 59762235

IUPAC3-methyl-N-(2-methylsulfinylethyl)butan-1-amine
SMILESCC(C)CCNCCS(C)=O
InChIInChI=1S/C8H19NOS/c1-8(2)4-5-9-6-7-11(3)10/h8-9H,4-7H2,1-3H3
InChIKeyGMCFGHQQXIJRBG-UHFFFAOYSA-N
MW177.31 g/mol
LogP1.00
Rot. Bonds6

About 3-methyl-N-(2-methylsulfinylethyl)butan-1-amine

3-methyl-N-(2-methylsulfinylethyl)butan-1-amine (PubChem CID 59762235) has the molecular formula C8H19NOS and a molecular weight of 177.31 g/mol. Its IUPAC name is 3-methyl-N-(2-methylsulfinylethyl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methylsulfinylethyl)butan-1-amine
PubChem CID59762235
Molecular FormulaC8H19NOS
Molecular Weight177.31 g/mol
Exact Mass177.12
IUPAC Name3-methyl-N-(2-methylsulfinylethyl)butan-1-amine
SMILESCC(C)CCNCCS(C)=O
InChIInChI=1S/C8H19NOS/c1-8(2)4-5-9-6-7-11(3)10/h8-9H,4-7H2,1-3H3
InChIKeyGMCFGHQQXIJRBG-UHFFFAOYSA-N
XLogP1.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.31
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylsulfinylethyl)butan-1-amine?
The IUPAC name of 3-methyl-N-(2-methylsulfinylethyl)butan-1-amine (CID 59762235) is 3-methyl-N-(2-methylsulfinylethyl)butan-1-amine.
What is the SMILES notation for 3-methyl-N-(2-methylsulfinylethyl)butan-1-amine?
The canonical SMILES for 3-methyl-N-(2-methylsulfinylethyl)butan-1-amine is CC(C)CCNCCS(C)=O.
What is the InChIKey of 3-methyl-N-(2-methylsulfinylethyl)butan-1-amine?
The InChIKey is GMCFGHQQXIJRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NOS/c1-8(2)4-5-9-6-7-11(3)10/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-methyl-N-(2-methylsulfinylethyl)butan-1-amine?
3-methyl-N-(2-methylsulfinylethyl)butan-1-amine has a molecular weight of 177.31 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylsulfinylethyl)butan-1-amine is sourced from PubChem (CID 59762235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).