N-(methylsulfanylmethyl)prop-2-enamide

C5H9NOS — CID 13452213

IUPACN-(methylsulfanylmethyl)prop-2-enamide
SMILESC=CC(=O)NCSC
InChIInChI=1S/C5H9NOS/c1-3-5(7)6-4-8-2/h3H,1,4H2,2H3,(H,6,7)
InChIKeyKIXZQJHYOXWNEQ-UHFFFAOYSA-N
MW131.20 g/mol
LogP0.61
Rot. Bonds3

About N-(methylsulfanylmethyl)prop-2-enamide

N-(methylsulfanylmethyl)prop-2-enamide (PubChem CID 13452213) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is N-(methylsulfanylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-(methylsulfanylmethyl)prop-2-enamide
PubChem CID13452213
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC NameN-(methylsulfanylmethyl)prop-2-enamide
SMILESC=CC(=O)NCSC
InChIInChI=1S/C5H9NOS/c1-3-5(7)6-4-8-2/h3H,1,4H2,2H3,(H,6,7)
InChIKeyKIXZQJHYOXWNEQ-UHFFFAOYSA-N
XLogP0.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(methylsulfanylmethyl)prop-2-enamide?
The IUPAC name of N-(methylsulfanylmethyl)prop-2-enamide (CID 13452213) is N-(methylsulfanylmethyl)prop-2-enamide.
What is the SMILES notation for N-(methylsulfanylmethyl)prop-2-enamide?
The canonical SMILES for N-(methylsulfanylmethyl)prop-2-enamide is C=CC(=O)NCSC.
What is the InChIKey of N-(methylsulfanylmethyl)prop-2-enamide?
The InChIKey is KIXZQJHYOXWNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS/c1-3-5(7)6-4-8-2/h3H,1,4H2,2H3,(H,6,7).
What are the key properties of N-(methylsulfanylmethyl)prop-2-enamide?
N-(methylsulfanylmethyl)prop-2-enamide has a molecular weight of 131.20 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methylsulfanylmethyl)prop-2-enamide is sourced from PubChem (CID 13452213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).