2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid

C14H18O4S — CID 113386241

IUPAC2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid
SMILESCSc1cccc(OCC2CCCCO2)c1C(=O)O
InChIInChI=1S/C14H18O4S/c1-19-12-7-4-6-11(13(12)14(15)16)18-9-10-5-2-3-8-17-10/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,15,16)
InChIKeyOEGJXTFEDNWNTI-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.05
Rot. Bonds5

About 2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid

2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid (PubChem CID 113386241) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid
PubChem CID113386241
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid
SMILESCSc1cccc(OCC2CCCCO2)c1C(=O)O
InChIInChI=1S/C14H18O4S/c1-19-12-7-4-6-11(13(12)14(15)16)18-9-10-5-2-3-8-17-10/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,15,16)
InChIKeyOEGJXTFEDNWNTI-UHFFFAOYSA-N
XLogP3.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-(oxan-2-ylmethoxy)benzoic acid
CID 55025159
2-amino-3-(oxan-2-ylmethoxy)phenol
CID 114764427
2-[[(2R)-oxan-2-yl]methoxy]benzonitrile
CID 28602321
2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide
CID 62497722
2-fluoro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107014133
ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate
CID 61375362
2-(oxolan-2-ylmethoxy)benzamide
CID 24633130
6-(oxan-2-ylmethoxy)pyridine-2-carboxylic acid
CID 53256658
(1R)-1-[4-fluoro-2-(oxan-2-ylmethoxy)phenyl]ethanol
CID 63365868
2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495918
4-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-3-methoxybenzoic acid
CID 167863131
N-[2-(oxan-2-ylmethoxy)phenyl]but-2-ynamide
CID 167985248

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid?
The IUPAC name of 2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid (CID 113386241) is 2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid?
The canonical SMILES for 2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid is CSc1cccc(OCC2CCCCO2)c1C(=O)O.
What is the InChIKey of 2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid?
The InChIKey is OEGJXTFEDNWNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-19-12-7-4-6-11(13(12)14(15)16)18-9-10-5-2-3-8-17-10/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,15,16).
What are the key properties of 2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid?
2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid has a molecular weight of 282.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(oxan-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 113386241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).