S-ethyl 3-benzyl-2-oxocyclopentane-1-carbothioate

C15H18O2S — CID 12644937

IUPACS-ethyl 3-benzyl-2-oxocyclopentane-1-carbothioate
SMILESCCSC(=O)C1CCC(Cc2ccccc2)C1=O
InChIInChI=1S/C15H18O2S/c1-2-18-15(17)13-9-8-12(14(13)16)10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3
InChIKeyTZWWKVYCACHLIZ-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.10
Rot. Bonds4

About S-ethyl 3-benzyl-2-oxocyclopentane-1-carbothioate

S-ethyl 3-benzyl-2-oxocyclopentane-1-carbothioate (PubChem CID 12644937) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is S-ethyl 3-benzyl-2-oxocyclopentane-1-carbothioate.

Molecular Properties

Compound NameS-ethyl 3-benzyl-2-oxocyclopentane-1-carbothioate
PubChem CID12644937
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC NameS-ethyl 3-benzyl-2-oxocyclopentane-1-carbothioate
SMILESCCSC(=O)C1CCC(Cc2ccccc2)C1=O
InChIInChI=1S/C15H18O2S/c1-2-18-15(17)13-9-8-12(14(13)16)10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3
InChIKeyTZWWKVYCACHLIZ-UHFFFAOYSA-N
XLogP3.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid
CID 102419759
methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 54291648
3-benzyl-1-methylpyrrolidine-2,5-dione
CID 3064864
S-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate
CID 102090855
ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate
CID 91438276
ethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 57444871
(5S)-1-benzoyl-5-benzyl-3-methyl-1,3-diazinan-4-one
CID 11738375
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
(1S,2S,4S,7S,8R)-4-benzyltricyclo[6.2.1.02,7]undec-9-en-3-one
CID 14565057
3-benzyl-1-ethylpyrrolidine-2,5-dione
CID 3063281
3-acetyl-1-benzylazetidin-2-one
CID 13222627
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one
CID 11830950

Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-benzyl-2-oxocyclopentane-1-carbothioate?
The IUPAC name of S-ethyl 3-benzyl-2-oxocyclopentane-1-carbothioate (CID 12644937) is S-ethyl 3-benzyl-2-oxocyclopentane-1-carbothioate.
What is the SMILES notation for S-ethyl 3-benzyl-2-oxocyclopentane-1-carbothioate?
The canonical SMILES for S-ethyl 3-benzyl-2-oxocyclopentane-1-carbothioate is CCSC(=O)C1CCC(Cc2ccccc2)C1=O.
What is the InChIKey of S-ethyl 3-benzyl-2-oxocyclopentane-1-carbothioate?
The InChIKey is TZWWKVYCACHLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-2-18-15(17)13-9-8-12(14(13)16)10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3.
What are the key properties of S-ethyl 3-benzyl-2-oxocyclopentane-1-carbothioate?
S-ethyl 3-benzyl-2-oxocyclopentane-1-carbothioate has a molecular weight of 262.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-benzyl-2-oxocyclopentane-1-carbothioate is sourced from PubChem (CID 12644937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).