1-ethoxypropan-2-yl 2-sulfanylbenzoate

C12H16O3S — CID 107019199

IUPAC1-ethoxypropan-2-yl 2-sulfanylbenzoate
SMILESCCOCC(C)OC(=O)c1ccccc1S
InChIInChI=1S/C12H16O3S/c1-3-14-8-9(2)15-12(13)10-6-4-5-7-11(10)16/h4-7,9,16H,3,8H2,1-2H3
InChIKeyFHIAPISFHFMWQO-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.56
Rot. Bonds5

About 1-ethoxypropan-2-yl 2-sulfanylbenzoate

1-ethoxypropan-2-yl 2-sulfanylbenzoate (PubChem CID 107019199) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-ethoxypropan-2-yl 2-sulfanylbenzoate.

Molecular Properties

Compound Name1-ethoxypropan-2-yl 2-sulfanylbenzoate
PubChem CID107019199
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name1-ethoxypropan-2-yl 2-sulfanylbenzoate
SMILESCCOCC(C)OC(=O)c1ccccc1S
InChIInChI=1S/C12H16O3S/c1-3-14-8-9(2)15-12(13)10-6-4-5-7-11(10)16/h4-7,9,16H,3,8H2,1-2H3
InChIKeyFHIAPISFHFMWQO-UHFFFAOYSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxypropan-2-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 103490942
1-ethoxypropan-2-yl 2-amino-4-bromobenzoate
CID 103488997
1-ethoxypropan-2-yl 2,4-diaminobenzoate
CID 103489471
1-ethoxypropan-2-yl 2-amino-5-bromobenzoate
CID 103489075
1-ethoxypropan-2-yl 1,2,3,4-tetrahydroquinoline-5-carboxylate
CID 103489104
1,3-diethoxypropan-2-yl 2-ethylbenzoate
CID 141430139
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate
CID 103491157
3-ethoxy-1-(2-sulfanylphenyl)propan-1-one
CID 91339079
bis(1-ethenoxypropan-2-yl) benzene-1,2-dicarboxylate
CID 69119506
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate
CID 103491122
2-methylpentyl 2-sulfanylbenzoate
CID 107019144
1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropan-2-yl 2-sulfanylbenzoate?
The IUPAC name of 1-ethoxypropan-2-yl 2-sulfanylbenzoate (CID 107019199) is 1-ethoxypropan-2-yl 2-sulfanylbenzoate.
What is the SMILES notation for 1-ethoxypropan-2-yl 2-sulfanylbenzoate?
The canonical SMILES for 1-ethoxypropan-2-yl 2-sulfanylbenzoate is CCOCC(C)OC(=O)c1ccccc1S.
What is the InChIKey of 1-ethoxypropan-2-yl 2-sulfanylbenzoate?
The InChIKey is FHIAPISFHFMWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-3-14-8-9(2)15-12(13)10-6-4-5-7-11(10)16/h4-7,9,16H,3,8H2,1-2H3.
What are the key properties of 1-ethoxypropan-2-yl 2-sulfanylbenzoate?
1-ethoxypropan-2-yl 2-sulfanylbenzoate has a molecular weight of 240.32 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropan-2-yl 2-sulfanylbenzoate is sourced from PubChem (CID 107019199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).