3-methylsulfanylbut-3-en-1-amine

C5H11NS — CID 166913544

IUPAC3-methylsulfanylbut-3-en-1-amine
SMILESC=C(CCN)SC
InChIInChI=1S/C5H11NS/c1-5(7-2)3-4-6/h1,3-4,6H2,2H3
InChIKeyZOAPCBXKIQRKDQ-UHFFFAOYSA-N
MW117.22 g/mol
LogP1.21
Rot. Bonds3

About 3-methylsulfanylbut-3-en-1-amine

3-methylsulfanylbut-3-en-1-amine (PubChem CID 166913544) has the molecular formula C5H11NS and a molecular weight of 117.22 g/mol. Its IUPAC name is 3-methylsulfanylbut-3-en-1-amine.

Molecular Properties

Compound Name3-methylsulfanylbut-3-en-1-amine
PubChem CID166913544
Molecular FormulaC5H11NS
Molecular Weight117.22 g/mol
Exact Mass117.06
IUPAC Name3-methylsulfanylbut-3-en-1-amine
SMILESC=C(CCN)SC
InChIInChI=1S/C5H11NS/c1-5(7-2)3-4-6/h1,3-4,6H2,2H3
InChIKeyZOAPCBXKIQRKDQ-UHFFFAOYSA-N
XLogP1.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.22
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylbut-3-en-1-amine?
The IUPAC name of 3-methylsulfanylbut-3-en-1-amine (CID 166913544) is 3-methylsulfanylbut-3-en-1-amine.
What is the SMILES notation for 3-methylsulfanylbut-3-en-1-amine?
The canonical SMILES for 3-methylsulfanylbut-3-en-1-amine is C=C(CCN)SC.
What is the InChIKey of 3-methylsulfanylbut-3-en-1-amine?
The InChIKey is ZOAPCBXKIQRKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS/c1-5(7-2)3-4-6/h1,3-4,6H2,2H3.
What are the key properties of 3-methylsulfanylbut-3-en-1-amine?
3-methylsulfanylbut-3-en-1-amine has a molecular weight of 117.22 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylbut-3-en-1-amine is sourced from PubChem (CID 166913544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).