sulfanyl 3-ethylbenzoate

C9H10O2S — CID 89208053

IUPACsulfanyl 3-ethylbenzoate
SMILESCCc1cccc(C(=O)OS)c1
InChIInChI=1S/C9H10O2S/c1-2-7-4-3-5-8(6-7)9(10)11-12/h3-6,12H,2H2,1H3
InChIKeyQJYVBPHSZWCZKA-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.25
Rot. Bonds2

About sulfanyl 3-ethylbenzoate

sulfanyl 3-ethylbenzoate (PubChem CID 89208053) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is sulfanyl 3-ethylbenzoate.

Molecular Properties

Compound Namesulfanyl 3-ethylbenzoate
PubChem CID89208053
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Namesulfanyl 3-ethylbenzoate
SMILESCCc1cccc(C(=O)OS)c1
InChIInChI=1S/C9H10O2S/c1-2-7-4-3-5-8(6-7)9(10)11-12/h3-6,12H,2H2,1H3
InChIKeyQJYVBPHSZWCZKA-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

chloro 3-ethylbenzoate
CID 142246460
3-ethylbenzoic acid;propane
CID 177324794
ethane;1-(3-ethylphenyl)propan-1-one
CID 142830478
3-ethyl-N-methylbenzamide
CID 59115297
2-(dimethylamino)ethyl 3-ethylbenzoate
CID 70999207
3-(3-ethylphenyl)-3-oxopropanoic acid
CID 55267512
N,3-diethyl-N-methylbenzamide
CID 89250993
2-bromo-1-(3-ethylphenyl)-2-hydroxyethanone
CID 21460946
2-amino-1-(3-ethylphenyl)propan-1-one
CID 57124216
ethyl 3-(aminomethyl)benzoate
CID 15079215
methyl 3-propylbenzoate
CID 12861009
2-ethoxy-1-(3-ethylphenyl)-2-methylpropan-1-one
CID 116710309

Frequently Asked Questions

What is the IUPAC name of sulfanyl 3-ethylbenzoate?
The IUPAC name of sulfanyl 3-ethylbenzoate (CID 89208053) is sulfanyl 3-ethylbenzoate.
What is the SMILES notation for sulfanyl 3-ethylbenzoate?
The canonical SMILES for sulfanyl 3-ethylbenzoate is CCc1cccc(C(=O)OS)c1.
What is the InChIKey of sulfanyl 3-ethylbenzoate?
The InChIKey is QJYVBPHSZWCZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-2-7-4-3-5-8(6-7)9(10)11-12/h3-6,12H,2H2,1H3.
What are the key properties of sulfanyl 3-ethylbenzoate?
sulfanyl 3-ethylbenzoate has a molecular weight of 182.24 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 3-ethylbenzoate is sourced from PubChem (CID 89208053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).