2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid

C14H18O4S — CID 113386253

IUPAC2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid
SMILESCCSc1cccc(OCC2CCOC2)c1C(=O)O
InChIInChI=1S/C14H18O4S/c1-2-19-12-5-3-4-11(13(12)14(15)16)18-9-10-6-7-17-8-10/h3-5,10H,2,6-9H2,1H3,(H,15,16)
InChIKeyBAINHMHILHPQHR-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.91
Rot. Bonds6

About 2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid

2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid (PubChem CID 113386253) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid
PubChem CID113386253
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid
SMILESCCSc1cccc(OCC2CCOC2)c1C(=O)O
InChIInChI=1S/C14H18O4S/c1-2-19-12-5-3-4-11(13(12)14(15)16)18-9-10-6-7-17-8-10/h3-5,10H,2,6-9H2,1H3,(H,15,16)
InChIKeyBAINHMHILHPQHR-UHFFFAOYSA-N
XLogP2.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-Thiophenecarboxy)benzoic acid
CID 65838
4-(Methylthio)-o-anisic acid
CID 643329
Ethyl 2-methoxy-4-(methylthio)benzoate
CID 720776
3-Ethoxy-5-phenylthiophene-2-carboxylic acid
CID 14154196
2-Isopropoxy-5-methylsulfonylbenzoic acid
CID 21100237
4-[(2-Carboxyphenyl)sulfanylmethyl]-2,5-dimethylfuran-3-carboxylic acid
CID 877406
2-((Thiophen-2-yl)methoxy)benzoic acid
CID 12423425
2-({[3-(Methoxycarbonyl)furan-2-yl]methyl}sulfanyl)benzoic acid
CID 17494580
2-(4-Methoxyphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate
CID 2538733
2,3-Dihydro-4-methoxybenzo[b]-thiophen-3-one
CID 12175543
5-(Methylthio)-o-anisic acid
CID 3017277
[2-Methoxycarbonyl-3-[(2-methylpropan-2-yl)oxy]phenyl]-dimethylsulfanium;trifluoromethanesulfonate
CID 18688728

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid?
The IUPAC name of 2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid (CID 113386253) is 2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid.
What is the SMILES notation for 2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid?
The canonical SMILES for 2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid is CCSc1cccc(OCC2CCOC2)c1C(=O)O.
What is the InChIKey of 2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid?
The InChIKey is BAINHMHILHPQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-2-19-12-5-3-4-11(13(12)14(15)16)18-9-10-6-7-17-8-10/h3-5,10H,2,6-9H2,1H3,(H,15,16).
What are the key properties of 2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid?
2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid is sourced from PubChem (CID 113386253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).