3-methyl-N-(methylsulfanylmethyl)butan-1-amine

C7H17NS — CID 156577622

IUPAC3-methyl-N-(methylsulfanylmethyl)butan-1-amine
SMILESCSCNCCC(C)C
InChIInChI=1S/C7H17NS/c1-7(2)4-5-8-6-9-3/h7-8H,4-6H2,1-3H3
InChIKeyVNAGMQUCPJDVLS-UHFFFAOYSA-N
MW147.29 g/mol
LogP1.94
Rot. Bonds5

About 3-methyl-N-(methylsulfanylmethyl)butan-1-amine

3-methyl-N-(methylsulfanylmethyl)butan-1-amine (PubChem CID 156577622) has the molecular formula C7H17NS and a molecular weight of 147.29 g/mol. Its IUPAC name is 3-methyl-N-(methylsulfanylmethyl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-(methylsulfanylmethyl)butan-1-amine
PubChem CID156577622
Molecular FormulaC7H17NS
Molecular Weight147.29 g/mol
Exact Mass147.11
IUPAC Name3-methyl-N-(methylsulfanylmethyl)butan-1-amine
SMILESCSCNCCC(C)C
InChIInChI=1S/C7H17NS/c1-7(2)4-5-8-6-9-3/h7-8H,4-6H2,1-3H3
InChIKeyVNAGMQUCPJDVLS-UHFFFAOYSA-N
XLogP1.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(methylsulfanylmethyl)butan-1-amine?
The IUPAC name of 3-methyl-N-(methylsulfanylmethyl)butan-1-amine (CID 156577622) is 3-methyl-N-(methylsulfanylmethyl)butan-1-amine.
What is the SMILES notation for 3-methyl-N-(methylsulfanylmethyl)butan-1-amine?
The canonical SMILES for 3-methyl-N-(methylsulfanylmethyl)butan-1-amine is CSCNCCC(C)C.
What is the InChIKey of 3-methyl-N-(methylsulfanylmethyl)butan-1-amine?
The InChIKey is VNAGMQUCPJDVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NS/c1-7(2)4-5-8-6-9-3/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-methyl-N-(methylsulfanylmethyl)butan-1-amine?
3-methyl-N-(methylsulfanylmethyl)butan-1-amine has a molecular weight of 147.29 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(methylsulfanylmethyl)butan-1-amine is sourced from PubChem (CID 156577622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).