3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid

C12H16O2S2 — CID 117394679

IUPAC3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
SMILESCSc1cccc(CC(C)C(=O)O)c1SC
InChIInChI=1S/C12H16O2S2/c1-8(12(13)14)7-9-5-4-6-10(15-2)11(9)16-3/h4-6,8H,7H2,1-3H3,(H,13,14)
InChIKeyHMMPCUCLPQKXFX-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.39
Rot. Bonds5

About 3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid

3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid (PubChem CID 117394679) has the molecular formula C12H16O2S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
PubChem CID117394679
Molecular FormulaC12H16O2S2
Molecular Weight256.39 g/mol
Exact Mass256.06
IUPAC Name3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
SMILESCSc1cccc(CC(C)C(=O)O)c1SC
InChIInChI=1S/C12H16O2S2/c1-8(12(13)14)7-9-5-4-6-10(15-2)11(9)16-3/h4-6,8H,7H2,1-3H3,(H,13,14)
InChIKeyHMMPCUCLPQKXFX-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxy-2-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117325703
1-[2,3-bis(methylsulfanyl)phenyl]propan-2-ol
CID 117329270
1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one
CID 117325853
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
1-[[2,3-bis(methylsulfanyl)phenyl]methylsulfanyl]-2,3-bis(methylsulfanyl)benzene
CID 155282651
3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117467082
3-(3-hydroxy-2-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117399283
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid
CID 117362892
3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117325705
3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
CID 117394680
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid (CID 117394679) is 3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid is CSc1cccc(CC(C)C(=O)O)c1SC.
What is the InChIKey of 3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid?
The InChIKey is HMMPCUCLPQKXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S2/c1-8(12(13)14)7-9-5-4-6-10(15-2)11(9)16-3/h4-6,8H,7H2,1-3H3,(H,13,14).
What are the key properties of 3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid?
3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid has a molecular weight of 256.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 117394679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).