S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate

C14H12O3S — CID 10730053

IUPACS-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate
SMILESO=C(CC(=O)c1ccccc1)SCc1ccco1
InChIInChI=1S/C14H12O3S/c15-13(11-5-2-1-3-6-11)9-14(16)18-10-12-7-4-8-17-12/h1-8H,9-10H2
InChIKeyCCOISJJPKHGYSC-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.31
Rot. Bonds5

About S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate

S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate (PubChem CID 10730053) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate.

Molecular Properties

Compound NameS-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate
PubChem CID10730053
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC NameS-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate
SMILESO=C(CC(=O)c1ccccc1)SCc1ccco1
InChIInChI=1S/C14H12O3S/c15-13(11-5-2-1-3-6-11)9-14(16)18-10-12-7-4-8-17-12/h1-8H,9-10H2
InChIKeyCCOISJJPKHGYSC-UHFFFAOYSA-N
XLogP3.31
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

furan-2-ylmethylsulfanylformic acid
CID 87843424
N-[(2R)-1-(furan-2-yl)propan-2-yl]-2-phenacylsulfanylacetamide
CID 95158742
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
4-(furan-2-yl)-2-phenylbut-2-enal
CID 174960857
4-[furan-2-ylmethyl(methyl)amino]-1-phenylbutan-1-one
CID 60695002
methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate
CID 10467102
4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile
CID 43225023
1-(4-chlorophenyl)-2-(furan-2-ylmethylsulfanyl)ethanone
CID 43412900
N-[1-(furan-2-yl)propan-2-yl]benzamide
CID 47148390
S-(furan-2-ylmethyl) 3-methylbut-2-enethioate
CID 57051934
S-(furan-2-ylmethyl) (E)-5-phenylpent-2-enethioate
CID 11140251
2-[ethyl(furan-2-ylmethyl)amino]-1-phenylethanone
CID 62037006

Frequently Asked Questions

What is the IUPAC name of S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate?
The IUPAC name of S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate (CID 10730053) is S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate.
What is the SMILES notation for S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate?
The canonical SMILES for S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate is O=C(CC(=O)c1ccccc1)SCc1ccco1.
What is the InChIKey of S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate?
The InChIKey is CCOISJJPKHGYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c15-13(11-5-2-1-3-6-11)9-14(16)18-10-12-7-4-8-17-12/h1-8H,9-10H2.
What are the key properties of S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate?
S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate has a molecular weight of 260.31 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate is sourced from PubChem (CID 10730053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).