2-methyl-4-(2-propan-2-ylsulfanylethylsulfonyl)benzoic acid

C13H18O4S2 — CID 112737363

IUPAC2-methyl-4-(2-propan-2-ylsulfanylethylsulfonyl)benzoic acid
SMILESCc1cc(S(=O)(=O)CCSC(C)C)ccc1C(=O)O
InChIInChI=1S/C13H18O4S2/c1-9(2)18-6-7-19(16,17)11-4-5-12(13(14)15)10(3)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,14,15)
InChIKeyQTSBKMXWDPTAJM-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.61
Rot. Bonds6

About 2-methyl-4-(2-propan-2-ylsulfanylethylsulfonyl)benzoic acid

2-methyl-4-(2-propan-2-ylsulfanylethylsulfonyl)benzoic acid (PubChem CID 112737363) has the molecular formula C13H18O4S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-methyl-4-(2-propan-2-ylsulfanylethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(2-propan-2-ylsulfanylethylsulfonyl)benzoic acid
PubChem CID112737363
Molecular FormulaC13H18O4S2
Molecular Weight302.42 g/mol
Exact Mass302.06
IUPAC Name2-methyl-4-(2-propan-2-ylsulfanylethylsulfonyl)benzoic acid
SMILESCc1cc(S(=O)(=O)CCSC(C)C)ccc1C(=O)O
InChIInChI=1S/C13H18O4S2/c1-9(2)18-6-7-19(16,17)11-4-5-12(13(14)15)10(3)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,14,15)
InChIKeyQTSBKMXWDPTAJM-UHFFFAOYSA-N
XLogP2.61
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid
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3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid
CID 113373975
2-methyl-4-propan-2-ylsulfanylbenzoic acid
CID 81293778
4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid
CID 82052206
2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
CID 116616539
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid
CID 107760827
2-chloro-4-pent-3-ynylsulfonylbenzoic acid
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CID 113473596

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-propan-2-ylsulfanylethylsulfonyl)benzoic acid?
The IUPAC name of 2-methyl-4-(2-propan-2-ylsulfanylethylsulfonyl)benzoic acid (CID 112737363) is 2-methyl-4-(2-propan-2-ylsulfanylethylsulfonyl)benzoic acid.
What is the SMILES notation for 2-methyl-4-(2-propan-2-ylsulfanylethylsulfonyl)benzoic acid?
The canonical SMILES for 2-methyl-4-(2-propan-2-ylsulfanylethylsulfonyl)benzoic acid is Cc1cc(S(=O)(=O)CCSC(C)C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(2-propan-2-ylsulfanylethylsulfonyl)benzoic acid?
The InChIKey is QTSBKMXWDPTAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S2/c1-9(2)18-6-7-19(16,17)11-4-5-12(13(14)15)10(3)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-4-(2-propan-2-ylsulfanylethylsulfonyl)benzoic acid?
2-methyl-4-(2-propan-2-ylsulfanylethylsulfonyl)benzoic acid has a molecular weight of 302.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-propan-2-ylsulfanylethylsulfonyl)benzoic acid is sourced from PubChem (CID 112737363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).