3-methyl-N-methylsulfanylbut-1-en-2-amine

C6H13NS — CID 174334782

IUPAC3-methyl-N-methylsulfanylbut-1-en-2-amine
SMILESC=C(NSC)C(C)C
InChIInChI=1S/C6H13NS/c1-5(2)6(3)7-8-4/h5,7H,3H2,1-2,4H3
InChIKeyQWQRZRHEUBSQIY-UHFFFAOYSA-N
MW131.24 g/mol
LogP2.02
Rot. Bonds3

About 3-methyl-N-methylsulfanylbut-1-en-2-amine

3-methyl-N-methylsulfanylbut-1-en-2-amine (PubChem CID 174334782) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 3-methyl-N-methylsulfanylbut-1-en-2-amine.

Molecular Properties

Compound Name3-methyl-N-methylsulfanylbut-1-en-2-amine
PubChem CID174334782
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name3-methyl-N-methylsulfanylbut-1-en-2-amine
SMILESC=C(NSC)C(C)C
InChIInChI=1S/C6H13NS/c1-5(2)6(3)7-8-4/h5,7H,3H2,1-2,4H3
InChIKeyQWQRZRHEUBSQIY-UHFFFAOYSA-N
XLogP2.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-methylsulfanylbut-1-en-2-amine?
The IUPAC name of 3-methyl-N-methylsulfanylbut-1-en-2-amine (CID 174334782) is 3-methyl-N-methylsulfanylbut-1-en-2-amine.
What is the SMILES notation for 3-methyl-N-methylsulfanylbut-1-en-2-amine?
The canonical SMILES for 3-methyl-N-methylsulfanylbut-1-en-2-amine is C=C(NSC)C(C)C.
What is the InChIKey of 3-methyl-N-methylsulfanylbut-1-en-2-amine?
The InChIKey is QWQRZRHEUBSQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c1-5(2)6(3)7-8-4/h5,7H,3H2,1-2,4H3.
What are the key properties of 3-methyl-N-methylsulfanylbut-1-en-2-amine?
3-methyl-N-methylsulfanylbut-1-en-2-amine has a molecular weight of 131.24 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-methylsulfanylbut-1-en-2-amine is sourced from PubChem (CID 174334782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).