(1E)-1-methylsulfanylbuta-1,3-dien-2-amine

C5H9NS — CID 155152094

IUPAC(1E)-1-methylsulfanylbuta-1,3-dien-2-amine
SMILESC=C/C(N)=C\SC
InChIInChI=1S/C5H9NS/c1-3-5(6)4-7-2/h3-4H,1,6H2,2H3/b5-4+
InChIKeyOLUHYIXCOVDQLJ-SNAWJCMRSA-N
MW115.20 g/mol
LogP1.34
Rot. Bonds2

About (1E)-1-methylsulfanylbuta-1,3-dien-2-amine

(1E)-1-methylsulfanylbuta-1,3-dien-2-amine (PubChem CID 155152094) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is (1E)-1-methylsulfanylbuta-1,3-dien-2-amine.

Molecular Properties

Compound Name(1E)-1-methylsulfanylbuta-1,3-dien-2-amine
PubChem CID155152094
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name(1E)-1-methylsulfanylbuta-1,3-dien-2-amine
SMILESC=C/C(N)=C\SC
InChIInChI=1S/C5H9NS/c1-3-5(6)4-7-2/h3-4H,1,6H2,2H3/b5-4+
InChIKeyOLUHYIXCOVDQLJ-SNAWJCMRSA-N
XLogP1.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-methylsulfanylbuta-1,3-dien-2-amine?
The IUPAC name of (1E)-1-methylsulfanylbuta-1,3-dien-2-amine (CID 155152094) is (1E)-1-methylsulfanylbuta-1,3-dien-2-amine.
What is the SMILES notation for (1E)-1-methylsulfanylbuta-1,3-dien-2-amine?
The canonical SMILES for (1E)-1-methylsulfanylbuta-1,3-dien-2-amine is C=C/C(N)=C\SC.
What is the InChIKey of (1E)-1-methylsulfanylbuta-1,3-dien-2-amine?
The InChIKey is OLUHYIXCOVDQLJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C5H9NS/c1-3-5(6)4-7-2/h3-4H,1,6H2,2H3/b5-4+.
What are the key properties of (1E)-1-methylsulfanylbuta-1,3-dien-2-amine?
(1E)-1-methylsulfanylbuta-1,3-dien-2-amine has a molecular weight of 115.20 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-methylsulfanylbuta-1,3-dien-2-amine is sourced from PubChem (CID 155152094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).