benzenethiol;3-oxobutanamide

C10H13NO2S — CID 23361661

IUPACbenzenethiol;3-oxobutanamide
SMILESCC(=O)CC(N)=O.Sc1ccccc1
InChIInChI=1S/C6H6S.C4H7NO2/c7-6-4-2-1-3-5-6;1-3(6)2-4(5)7/h1-5,7H;2H2,1H3,(H2,5,7)
InChIKeyIBEUVIYXERRPPL-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.43
Rot. Bonds2

About benzenethiol;3-oxobutanamide

benzenethiol;3-oxobutanamide (PubChem CID 23361661) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is benzenethiol;3-oxobutanamide.

Molecular Properties

Compound Namebenzenethiol;3-oxobutanamide
PubChem CID23361661
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Namebenzenethiol;3-oxobutanamide
SMILESCC(=O)CC(N)=O.Sc1ccccc1
InChIInChI=1S/C6H6S.C4H7NO2/c7-6-4-2-1-3-5-6;1-3(6)2-4(5)7/h1-5,7H;2H2,1H3,(H2,5,7)
InChIKeyIBEUVIYXERRPPL-UHFFFAOYSA-N
XLogP1.43
TPSA60.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenethiol;3-oxobutanamide?
The IUPAC name of benzenethiol;3-oxobutanamide (CID 23361661) is benzenethiol;3-oxobutanamide.
What is the SMILES notation for benzenethiol;3-oxobutanamide?
The canonical SMILES for benzenethiol;3-oxobutanamide is CC(=O)CC(N)=O.Sc1ccccc1.
What is the InChIKey of benzenethiol;3-oxobutanamide?
The InChIKey is IBEUVIYXERRPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S.C4H7NO2/c7-6-4-2-1-3-5-6;1-3(6)2-4(5)7/h1-5,7H;2H2,1H3,(H2,5,7).
What are the key properties of benzenethiol;3-oxobutanamide?
benzenethiol;3-oxobutanamide has a molecular weight of 211.29 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;3-oxobutanamide is sourced from PubChem (CID 23361661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).