2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid

C10H12O3S — CID 115027921

IUPAC2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid
SMILESCSCC(O)c1ccccc1C(=O)O
InChIInChI=1S/C10H12O3S/c1-14-6-9(11)7-4-2-3-5-8(7)10(12)13/h2-5,9,11H,6H2,1H3,(H,12,13)
InChIKeyCYWRXTZDZJUNOL-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.78
Rot. Bonds4

About 2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid

2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid (PubChem CID 115027921) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid.

Molecular Properties

Compound Name2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid
PubChem CID115027921
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid
SMILESCSCC(O)c1ccccc1C(=O)O
InChIInChI=1S/C10H12O3S/c1-14-6-9(11)7-4-2-3-5-8(7)10(12)13/h2-5,9,11H,6H2,1H3,(H,12,13)
InChIKeyCYWRXTZDZJUNOL-UHFFFAOYSA-N
XLogP1.78
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-dihydroxy-5-methylhexyl)benzoic acid
CID 175478283
2-(1-hydroxy-2-methylpropyl)benzoic acid
CID 83388039
2-[hydroxy(methoxy)methyl]benzoic acid
CID 90208008
2-[methoxy(methylsulfanyl)methyl]benzoic acid
CID 66599925
2-(1-amino-2-hydroxypropyl)benzoic acid
CID 55269220
2-(2-carboxy-1-phenylethyl)benzoic acid
CID 67733190
2-[(2-methylphenyl)-methylsulfanylmethyl]benzoic acid
CID 86215100
phthalic acid;hydrobromide
CID 71236392
2-[1-(2-bromoacetyl)oxyethyl]benzoic acid
CID 141355868
ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168
2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 66516096
2-(1-tert-butylsulfanylethyl)benzoic acid
CID 175442834

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid?
The IUPAC name of 2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid (CID 115027921) is 2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid.
What is the SMILES notation for 2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid?
The canonical SMILES for 2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid is CSCC(O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid?
The InChIKey is CYWRXTZDZJUNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-14-6-9(11)7-4-2-3-5-8(7)10(12)13/h2-5,9,11H,6H2,1H3,(H,12,13).
What are the key properties of 2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid?
2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid has a molecular weight of 212.27 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid is sourced from PubChem (CID 115027921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).