3-benzyl-5-methylthiolan-2-one

C12H14OS — CID 13249649

IUPAC3-benzyl-5-methylthiolan-2-one
SMILESCC1CC(Cc2ccccc2)C(=O)S1
InChIInChI=1S/C12H14OS/c1-9-7-11(12(13)14-9)8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyKYTUYNXTCKAPFC-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.90
Rot. Bonds2

About 3-benzyl-5-methylthiolan-2-one

3-benzyl-5-methylthiolan-2-one (PubChem CID 13249649) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-benzyl-5-methylthiolan-2-one.

Molecular Properties

Compound Name3-benzyl-5-methylthiolan-2-one
PubChem CID13249649
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name3-benzyl-5-methylthiolan-2-one
SMILESCC1CC(Cc2ccccc2)C(=O)S1
InChIInChI=1S/C12H14OS/c1-9-7-11(12(13)14-9)8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyKYTUYNXTCKAPFC-UHFFFAOYSA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-3-benzyl-5-methylthiolan-2-one
CID 71408438
(3R,5R)-3,5-dibenzylthiolan-2-one
CID 129383083
3-benzyloxan-4-one
CID 58654175
4-benzyl-3-methylcyclopent-2-en-1-one
CID 130058504
3-benzyl-1-methylpyrrolidine-2,5-dione
CID 3064864
(3S,5R)-3-benzyl-5-hydroxyoxolan-2-one
CID 95735266
5-benzyl-3-ethoxy-2-methylcyclopent-2-en-1-one
CID 11481629
4-benzyl-1-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione
CID 11624075
4-benzyl-5-oxopyrrolidine-2-carboxylic acid
CID 14504092
4-benzyl-2-methyl-1,2,3,4-tetrahydroquinoline
CID 79234771
3-benzyl-1-ethylpyrrolidine-2,5-dione
CID 3063281
5-benzyl-2-bromo-2-methylcyclopentan-1-one
CID 163734589

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methylthiolan-2-one?
The IUPAC name of 3-benzyl-5-methylthiolan-2-one (CID 13249649) is 3-benzyl-5-methylthiolan-2-one.
What is the SMILES notation for 3-benzyl-5-methylthiolan-2-one?
The canonical SMILES for 3-benzyl-5-methylthiolan-2-one is CC1CC(Cc2ccccc2)C(=O)S1.
What is the InChIKey of 3-benzyl-5-methylthiolan-2-one?
The InChIKey is KYTUYNXTCKAPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-9-7-11(12(13)14-9)8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3.
What are the key properties of 3-benzyl-5-methylthiolan-2-one?
3-benzyl-5-methylthiolan-2-one has a molecular weight of 206.31 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methylthiolan-2-one is sourced from PubChem (CID 13249649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).