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

C13H18O2S — CID 115002072

IUPAC2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid
SMILESCCC(C)(SCc1cccc(C)c1)C(=O)O
InChIInChI=1S/C13H18O2S/c1-4-13(3,12(14)15)16-9-11-7-5-6-10(2)8-11/h5-8H,4,9H2,1-3H3,(H,14,15)
InChIKeyPMCBPNDOXNDUEI-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.48
Rot. Bonds5

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

2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid (PubChem CID 115002072) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid
PubChem CID115002072
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid
SMILESCCC(C)(SCc1cccc(C)c1)C(=O)O
InChIInChI=1S/C13H18O2S/c1-4-13(3,12(14)15)16-9-11-7-5-6-10(2)8-11/h5-8H,4,9H2,1-3H3,(H,14,15)
InChIKeyPMCBPNDOXNDUEI-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid
CID 78969372
3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol
CID 114496280
2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide
CID 79631000
ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 62764190
2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid
CID 83639747
2,2-dimethyl-4-(3-methylphenyl)butanoic acid
CID 69050886
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612
3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 63537880
2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 55068083
3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid
CID 55112831
1-tert-butylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65133870
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid (CID 115002072) is 2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid is CCC(C)(SCc1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid?
The InChIKey is PMCBPNDOXNDUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-4-13(3,12(14)15)16-9-11-7-5-6-10(2)8-11/h5-8H,4,9H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid?
2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 115002072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).