3-methyl-N-(1-sulfanylethenyl)but-2-enamide

C7H11NOS — CID 89009191

IUPAC3-methyl-N-(1-sulfanylethenyl)but-2-enamide
SMILESC=C(S)NC(=O)C=C(C)C
InChIInChI=1S/C7H11NOS/c1-5(2)4-7(9)8-6(3)10/h4,10H,3H2,1-2H3,(H,8,9)
InChIKeySPNWCJQQULNONJ-UHFFFAOYSA-N
MW157.24 g/mol
LogP1.47
Rot. Bonds2

About 3-methyl-N-(1-sulfanylethenyl)but-2-enamide

3-methyl-N-(1-sulfanylethenyl)but-2-enamide (PubChem CID 89009191) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is 3-methyl-N-(1-sulfanylethenyl)but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-(1-sulfanylethenyl)but-2-enamide
PubChem CID89009191
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC Name3-methyl-N-(1-sulfanylethenyl)but-2-enamide
SMILESC=C(S)NC(=O)C=C(C)C
InChIInChI=1S/C7H11NOS/c1-5(2)4-7(9)8-6(3)10/h4,10H,3H2,1-2H3,(H,8,9)
InChIKeySPNWCJQQULNONJ-UHFFFAOYSA-N
XLogP1.47
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1-sulfanylethenyl)but-2-enamide?
The IUPAC name of 3-methyl-N-(1-sulfanylethenyl)but-2-enamide (CID 89009191) is 3-methyl-N-(1-sulfanylethenyl)but-2-enamide.
What is the SMILES notation for 3-methyl-N-(1-sulfanylethenyl)but-2-enamide?
The canonical SMILES for 3-methyl-N-(1-sulfanylethenyl)but-2-enamide is C=C(S)NC(=O)C=C(C)C.
What is the InChIKey of 3-methyl-N-(1-sulfanylethenyl)but-2-enamide?
The InChIKey is SPNWCJQQULNONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS/c1-5(2)4-7(9)8-6(3)10/h4,10H,3H2,1-2H3,(H,8,9).
What are the key properties of 3-methyl-N-(1-sulfanylethenyl)but-2-enamide?
3-methyl-N-(1-sulfanylethenyl)but-2-enamide has a molecular weight of 157.24 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1-sulfanylethenyl)but-2-enamide is sourced from PubChem (CID 89009191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).