N-methylsulfanylbuta-2,3-dienamide

C5H7NOS — CID 176523508

IUPACN-methylsulfanylbuta-2,3-dienamide
SMILESC=C=CC(=O)NSC
InChIInChI=1S/C5H7NOS/c1-3-4-5(7)6-8-2/h4H,1H2,2H3,(H,6,7)
InChIKeyHFSORMFLRZKZLF-UHFFFAOYSA-N
MW129.18 g/mol
LogP0.72
Rot. Bonds2

About N-methylsulfanylbuta-2,3-dienamide

N-methylsulfanylbuta-2,3-dienamide (PubChem CID 176523508) has the molecular formula C5H7NOS and a molecular weight of 129.18 g/mol. Its IUPAC name is N-methylsulfanylbuta-2,3-dienamide.

Molecular Properties

Compound NameN-methylsulfanylbuta-2,3-dienamide
PubChem CID176523508
Molecular FormulaC5H7NOS
Molecular Weight129.18 g/mol
Exact Mass129.02
IUPAC NameN-methylsulfanylbuta-2,3-dienamide
SMILESC=C=CC(=O)NSC
InChIInChI=1S/C5H7NOS/c1-3-4-5(7)6-8-2/h4H,1H2,2H3,(H,6,7)
InChIKeyHFSORMFLRZKZLF-UHFFFAOYSA-N
XLogP0.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfanylbuta-2,3-dienamide?
The IUPAC name of N-methylsulfanylbuta-2,3-dienamide (CID 176523508) is N-methylsulfanylbuta-2,3-dienamide.
What is the SMILES notation for N-methylsulfanylbuta-2,3-dienamide?
The canonical SMILES for N-methylsulfanylbuta-2,3-dienamide is C=C=CC(=O)NSC.
What is the InChIKey of N-methylsulfanylbuta-2,3-dienamide?
The InChIKey is HFSORMFLRZKZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NOS/c1-3-4-5(7)6-8-2/h4H,1H2,2H3,(H,6,7).
What are the key properties of N-methylsulfanylbuta-2,3-dienamide?
N-methylsulfanylbuta-2,3-dienamide has a molecular weight of 129.18 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfanylbuta-2,3-dienamide is sourced from PubChem (CID 176523508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).