3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid

C13H18O2S — CID 62771604

IUPAC3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid
SMILESCc1cccc(CSC(C(=O)O)C(C)C)c1
InChIInChI=1S/C13H18O2S/c1-9(2)12(13(14)15)16-8-11-6-4-5-10(3)7-11/h4-7,9,12H,8H2,1-3H3,(H,14,15)
InChIKeyXRTDFCPRLXYCOY-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.34
Rot. Bonds5

About 3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid

3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid (PubChem CID 62771604) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid
PubChem CID62771604
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid
SMILESCc1cccc(CSC(C(=O)O)C(C)C)c1
InChIInChI=1S/C13H18O2S/c1-9(2)12(13(14)15)16-8-11-6-4-5-10(3)7-11/h4-7,9,12H,8H2,1-3H3,(H,14,15)
InChIKeyXRTDFCPRLXYCOY-UHFFFAOYSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methoxy-2-[(3-methylphenyl)methylsulfanyl]propanoic acid
CID 103224281
methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate
CID 60722456
2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243234
2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105353488
2-methyl-4-(3-methylphenyl)butanoic acid
CID 79002257
2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-3-oxopropanoic acid
CID 115164386
1-(3,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]propan-1-one
CID 62765037
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783
(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 109375695
(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100525281
(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
CID 959252
2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 55143408

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid (CID 62771604) is 3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid is Cc1cccc(CSC(C(=O)O)C(C)C)c1.
What is the InChIKey of 3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid?
The InChIKey is XRTDFCPRLXYCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-9(2)12(13(14)15)16-8-11-6-4-5-10(3)7-11/h4-7,9,12H,8H2,1-3H3,(H,14,15).
What are the key properties of 3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid?
3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 62771604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).