2-(2-methylsulfanylethyl)benzoic acid

C10H12O2S — CID 115020749

IUPAC2-(2-methylsulfanylethyl)benzoic acid
SMILESCSCCc1ccccc1C(=O)O
InChIInChI=1S/C10H12O2S/c1-13-7-6-8-4-2-3-5-9(8)10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKeyGSERPPZPSJIQIN-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.29
Rot. Bonds4

About 2-(2-methylsulfanylethyl)benzoic acid

2-(2-methylsulfanylethyl)benzoic acid (PubChem CID 115020749) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-(2-methylsulfanylethyl)benzoic acid.

Molecular Properties

Compound Name2-(2-methylsulfanylethyl)benzoic acid
PubChem CID115020749
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-(2-methylsulfanylethyl)benzoic acid
SMILESCSCCc1ccccc1C(=O)O
InChIInChI=1S/C10H12O2S/c1-13-7-6-8-4-2-3-5-9(8)10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKeyGSERPPZPSJIQIN-UHFFFAOYSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168
2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid
CID 104547060
2-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
CID 113354272
2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid
CID 104548618
azane;2-butylbenzoic acid
CID 174819524
2-ethylbenzoic acid;tungsten
CID 23518478
2-(3-fluoropropyl)benzoic acid
CID 83856062
2-[2-(2-chlorophenyl)ethyl]benzoic acid
CID 70516593
2-(3-amino-3-oxopropyl)benzoic acid
CID 19261660
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
2-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81444361

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethyl)benzoic acid?
The IUPAC name of 2-(2-methylsulfanylethyl)benzoic acid (CID 115020749) is 2-(2-methylsulfanylethyl)benzoic acid.
What is the SMILES notation for 2-(2-methylsulfanylethyl)benzoic acid?
The canonical SMILES for 2-(2-methylsulfanylethyl)benzoic acid is CSCCc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-methylsulfanylethyl)benzoic acid?
The InChIKey is GSERPPZPSJIQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-13-7-6-8-4-2-3-5-9(8)10(11)12/h2-5H,6-7H2,1H3,(H,11,12).
What are the key properties of 2-(2-methylsulfanylethyl)benzoic acid?
2-(2-methylsulfanylethyl)benzoic acid has a molecular weight of 196.27 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethyl)benzoic acid is sourced from PubChem (CID 115020749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).