3-[(E)-but-2-en-2-yl]sulfanyl-4-oxopentanamide

C9H15NO2S — CID 170382731

IUPAC3-[(E)-but-2-en-2-yl]sulfanyl-4-oxopentanamide
SMILESC/C=C(\C)SC(CC(N)=O)C(C)=O
InChIInChI=1S/C9H15NO2S/c1-4-6(2)13-8(7(3)11)5-9(10)12/h4,8H,5H2,1-3H3,(H2,10,12)/b6-4+
InChIKeyCKPZEWGRUAHLRS-GQCTYLIASA-N
MW201.29 g/mol
LogP1.48
Rot. Bonds5

About 3-[(E)-but-2-en-2-yl]sulfanyl-4-oxopentanamide

3-[(E)-but-2-en-2-yl]sulfanyl-4-oxopentanamide (PubChem CID 170382731) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-[(E)-but-2-en-2-yl]sulfanyl-4-oxopentanamide.

Molecular Properties

Compound Name3-[(E)-but-2-en-2-yl]sulfanyl-4-oxopentanamide
PubChem CID170382731
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name3-[(E)-but-2-en-2-yl]sulfanyl-4-oxopentanamide
SMILESC/C=C(\C)SC(CC(N)=O)C(C)=O
InChIInChI=1S/C9H15NO2S/c1-4-6(2)13-8(7(3)11)5-9(10)12/h4,8H,5H2,1-3H3,(H2,10,12)/b6-4+
InChIKeyCKPZEWGRUAHLRS-GQCTYLIASA-N
XLogP1.48
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-en-2-yl]sulfanyl-4-oxopentanamide?
The IUPAC name of 3-[(E)-but-2-en-2-yl]sulfanyl-4-oxopentanamide (CID 170382731) is 3-[(E)-but-2-en-2-yl]sulfanyl-4-oxopentanamide.
What is the SMILES notation for 3-[(E)-but-2-en-2-yl]sulfanyl-4-oxopentanamide?
The canonical SMILES for 3-[(E)-but-2-en-2-yl]sulfanyl-4-oxopentanamide is C/C=C(\C)SC(CC(N)=O)C(C)=O.
What is the InChIKey of 3-[(E)-but-2-en-2-yl]sulfanyl-4-oxopentanamide?
The InChIKey is CKPZEWGRUAHLRS-GQCTYLIASA-N. The full InChI is InChI=1S/C9H15NO2S/c1-4-6(2)13-8(7(3)11)5-9(10)12/h4,8H,5H2,1-3H3,(H2,10,12)/b6-4+.
What are the key properties of 3-[(E)-but-2-en-2-yl]sulfanyl-4-oxopentanamide?
3-[(E)-but-2-en-2-yl]sulfanyl-4-oxopentanamide has a molecular weight of 201.29 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-en-2-yl]sulfanyl-4-oxopentanamide is sourced from PubChem (CID 170382731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).