3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid

C14H18O4S — CID 83038475

IUPAC3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid
SMILESCCCC(Sc1cccc(C(=O)O)c1)C(=O)OCC
InChIInChI=1S/C14H18O4S/c1-3-6-12(14(17)18-4-2)19-11-8-5-7-10(9-11)13(15)16/h5,7-9,12H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyFEJLSPWDVUPWSU-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.21
Rot. Bonds7

About 3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid

3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid (PubChem CID 83038475) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid
PubChem CID83038475
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid
SMILESCCCC(Sc1cccc(C(=O)O)c1)C(=O)OCC
InChIInChI=1S/C14H18O4S/c1-3-6-12(14(17)18-4-2)19-11-8-5-7-10(9-11)13(15)16/h5,7-9,12H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyFEJLSPWDVUPWSU-UHFFFAOYSA-N
XLogP3.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid
CID 82365585
ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate
CID 83038097
ethyl 2-(4-fluorophenyl)sulfanylpentanoate
CID 79004770
ethyl 2-(2-methylphenyl)sulfanylpentanoate
CID 79004796
ethyl 2-(3-formylphenyl)sulfanylbutanoate
CID 66354075
ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667
3-phenylsulfanylhexan-2-one
CID 11117277
2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid
CID 83047078
ethyl 2-(2,5-dichlorophenyl)sulfanylpentanoate
CID 83038841
3-(3-ethoxypropylsulfanyl)benzoic acid
CID 65176664
ethyl 2-[4-[1-(ethylamino)ethyl]phenyl]sulfanylpentanoate
CID 83052085
3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid?
The IUPAC name of 3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid (CID 83038475) is 3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid is CCCC(Sc1cccc(C(=O)O)c1)C(=O)OCC.
What is the InChIKey of 3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid?
The InChIKey is FEJLSPWDVUPWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-3-6-12(14(17)18-4-2)19-11-8-5-7-10(9-11)13(15)16/h5,7-9,12H,3-4,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid?
3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid has a molecular weight of 282.36 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 83038475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).