ethylsulfanyl benzoate

C9H10O2S — CID 118035697

IUPACethylsulfanyl benzoate
SMILESCCSOC(=O)c1ccccc1
InChIInChI=1S/C9H10O2S/c1-2-12-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyWMAWOVOSNAUCCM-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.51
Rot. Bonds3

About ethylsulfanyl benzoate

ethylsulfanyl benzoate (PubChem CID 118035697) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is ethylsulfanyl benzoate.

Molecular Properties

Compound Nameethylsulfanyl benzoate
PubChem CID118035697
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Nameethylsulfanyl benzoate
SMILESCCSOC(=O)c1ccccc1
InChIInChI=1S/C9H10O2S/c1-2-12-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyWMAWOVOSNAUCCM-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzenecarboperoxoic acid;propane
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benzoyloxymethyl(triethyl)azanium
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ethylphosphanyl benzoate
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triethylstannyl benzoate
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methyl benzoate;pentane
CID 142510193
chloroethane;ethyl benzoate
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ethyl benzoate;toluene
CID 23150750
benzoyl benzoate;N,N-dimethylethanamine
CID 174532013

Frequently Asked Questions

What is the IUPAC name of ethylsulfanyl benzoate?
The IUPAC name of ethylsulfanyl benzoate (CID 118035697) is ethylsulfanyl benzoate.
What is the SMILES notation for ethylsulfanyl benzoate?
The canonical SMILES for ethylsulfanyl benzoate is CCSOC(=O)c1ccccc1.
What is the InChIKey of ethylsulfanyl benzoate?
The InChIKey is WMAWOVOSNAUCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-2-12-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of ethylsulfanyl benzoate?
ethylsulfanyl benzoate has a molecular weight of 182.24 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanyl benzoate is sourced from PubChem (CID 118035697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).