S-(3-oxoprop-1-en-2-yl) benzenecarbothioate

C10H8O2S — CID 101469440

IUPACS-(3-oxoprop-1-en-2-yl) benzenecarbothioate
SMILESC=C(C=O)SC(=O)c1ccccc1
InChIInChI=1S/C10H8O2S/c1-8(7-11)13-10(12)9-5-3-2-4-6-9/h2-7H,1H2
InChIKeyKFCVSGDRYLRGQU-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.27
Rot. Bonds3

About S-(3-oxoprop-1-en-2-yl) benzenecarbothioate

S-(3-oxoprop-1-en-2-yl) benzenecarbothioate (PubChem CID 101469440) has the molecular formula C10H8O2S and a molecular weight of 192.24 g/mol. Its IUPAC name is S-(3-oxoprop-1-en-2-yl) benzenecarbothioate.

Molecular Properties

Compound NameS-(3-oxoprop-1-en-2-yl) benzenecarbothioate
PubChem CID101469440
Molecular FormulaC10H8O2S
Molecular Weight192.24 g/mol
Exact Mass192.02
IUPAC NameS-(3-oxoprop-1-en-2-yl) benzenecarbothioate
SMILESC=C(C=O)SC(=O)c1ccccc1
InChIInChI=1S/C10H8O2S/c1-8(7-11)13-10(12)9-5-3-2-4-6-9/h2-7H,1H2
InChIKeyKFCVSGDRYLRGQU-UHFFFAOYSA-N
XLogP2.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3-oxoprop-1-en-2-yl) benzenecarbothioate?
The IUPAC name of S-(3-oxoprop-1-en-2-yl) benzenecarbothioate (CID 101469440) is S-(3-oxoprop-1-en-2-yl) benzenecarbothioate.
What is the SMILES notation for S-(3-oxoprop-1-en-2-yl) benzenecarbothioate?
The canonical SMILES for S-(3-oxoprop-1-en-2-yl) benzenecarbothioate is C=C(C=O)SC(=O)c1ccccc1.
What is the InChIKey of S-(3-oxoprop-1-en-2-yl) benzenecarbothioate?
The InChIKey is KFCVSGDRYLRGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S/c1-8(7-11)13-10(12)9-5-3-2-4-6-9/h2-7H,1H2.
What are the key properties of S-(3-oxoprop-1-en-2-yl) benzenecarbothioate?
S-(3-oxoprop-1-en-2-yl) benzenecarbothioate has a molecular weight of 192.24 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-oxoprop-1-en-2-yl) benzenecarbothioate is sourced from PubChem (CID 101469440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).