1-ethylsulfanylethyl benzoate

C11H14O2S — CID 132576408

IUPAC1-ethylsulfanylethyl benzoate
SMILESCCSC(C)OC(=O)c1ccccc1
InChIInChI=1S/C11H14O2S/c1-3-14-9(2)13-11(12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyPJPOGYQHBCRDAF-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.94
Rot. Bonds4

About 1-ethylsulfanylethyl benzoate

1-ethylsulfanylethyl benzoate (PubChem CID 132576408) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 1-ethylsulfanylethyl benzoate.

Molecular Properties

Compound Name1-ethylsulfanylethyl benzoate
PubChem CID132576408
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name1-ethylsulfanylethyl benzoate
SMILESCCSC(C)OC(=O)c1ccccc1
InChIInChI=1S/C11H14O2S/c1-3-14-9(2)13-11(12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyPJPOGYQHBCRDAF-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
1-aminopropyl benzoate;copper
CID 70588917
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
1-phenylethyl benzoate
CID 174857426
2,2-bis(ethylsulfanyl)-1-phenylethanone
CID 12815307
ethylsulfanyl benzoate
CID 118035697
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
1,2-dihydroxybutyl benzoate
CID 140652937

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanylethyl benzoate?
The IUPAC name of 1-ethylsulfanylethyl benzoate (CID 132576408) is 1-ethylsulfanylethyl benzoate.
What is the SMILES notation for 1-ethylsulfanylethyl benzoate?
The canonical SMILES for 1-ethylsulfanylethyl benzoate is CCSC(C)OC(=O)c1ccccc1.
What is the InChIKey of 1-ethylsulfanylethyl benzoate?
The InChIKey is PJPOGYQHBCRDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-3-14-9(2)13-11(12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of 1-ethylsulfanylethyl benzoate?
1-ethylsulfanylethyl benzoate has a molecular weight of 210.30 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanylethyl benzoate is sourced from PubChem (CID 132576408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).