3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid

C12H16O2S2 — CID 117394680

IUPAC3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
SMILESCSc1ccc(CC(C)C(=O)O)cc1SC
InChIInChI=1S/C12H16O2S2/c1-8(12(13)14)6-9-4-5-10(15-2)11(7-9)16-3/h4-5,7-8H,6H2,1-3H3,(H,13,14)
InChIKeyDRIVJAWUSOUFMY-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.39
Rot. Bonds5

About 3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid

3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid (PubChem CID 117394680) has the molecular formula C12H16O2S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
PubChem CID117394680
Molecular FormulaC12H16O2S2
Molecular Weight256.39 g/mol
Exact Mass256.06
IUPAC Name3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
SMILESCSc1ccc(CC(C)C(=O)O)cc1SC
InChIInChI=1S/C12H16O2S2/c1-8(12(13)14)6-9-4-5-10(15-2)11(7-9)16-3/h4-5,7-8H,6H2,1-3H3,(H,13,14)
InChIKeyDRIVJAWUSOUFMY-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

(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 84674441
3-(4-fluoro-3-phenylphenyl)-2-methylpropanoic acid
CID 117399352
3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117467082
3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid
CID 115112870
3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid
CID 171338440
3-(6-hydroxynaphthalen-2-yl)-2-methylpropanoic acid
CID 174589043
3-(4-chloro-3-methylphenyl)-2-methylpropanoic acid
CID 83703696
3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid
CID 117295148
3-[3-(2-fluoroethyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 146556898
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid (CID 117394680) is 3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid is CSc1ccc(CC(C)C(=O)O)cc1SC.
What is the InChIKey of 3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid?
The InChIKey is DRIVJAWUSOUFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S2/c1-8(12(13)14)6-9-4-5-10(15-2)11(7-9)16-3/h4-5,7-8H,6H2,1-3H3,(H,13,14).
What are the key properties of 3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid?
3-[3,4-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-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 117394680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).