2-methyl-3-pentylsulfanylbenzoic acid;2-methyl-3-pentylsulfonylbenzoic acid

C26H36O6S2 — CID 163530782

IUPAC2-methyl-3-pentylsulfanylbenzoic acid;2-methyl-3-pentylsulfonylbenzoic acid
SMILESCCCCCS(=O)(=O)c1cccc(C(=O)O)c1C.CCCCCSc1cccc(C(=O)O)c1C
InChIInChI=1S/C13H18O4S.C13H18O2S/c1-3-4-5-9-18(16,17)12-8-6-7-11(10(12)2)13(14)15;1-3-4-5-9-16-12-8-6-7-11(10(12)2)13(14)15/h6-8H,3-5,9H2,1-2H3,(H,14,15);6-8H,3-5,9H2,1-2H3,(H,14,15)
InChIKeyDSUWNQVHELXWGT-UHFFFAOYSA-N
MW508.70 g/mol
LogP6.63
Rot. Bonds12

About 2-methyl-3-pentylsulfanylbenzoic acid;2-methyl-3-pentylsulfonylbenzoic acid

2-methyl-3-pentylsulfanylbenzoic acid;2-methyl-3-pentylsulfonylbenzoic acid (PubChem CID 163530782) has the molecular formula C26H36O6S2 and a molecular weight of 508.70 g/mol. Its IUPAC name is 2-methyl-3-pentylsulfanylbenzoic acid;2-methyl-3-pentylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-methyl-3-pentylsulfanylbenzoic acid;2-methyl-3-pentylsulfonylbenzoic acid
PubChem CID163530782
Molecular FormulaC26H36O6S2
Molecular Weight508.70 g/mol
Exact Mass508.20
IUPAC Name2-methyl-3-pentylsulfanylbenzoic acid;2-methyl-3-pentylsulfonylbenzoic acid
SMILESCCCCCS(=O)(=O)c1cccc(C(=O)O)c1C.CCCCCSc1cccc(C(=O)O)c1C
InChIInChI=1S/C13H18O4S.C13H18O2S/c1-3-4-5-9-18(16,17)12-8-6-7-11(10(12)2)13(14)15;1-3-4-5-9-16-12-8-6-7-11(10(12)2)13(14)15/h6-8H,3-5,9H2,1-2H3,(H,14,15);6-8H,3-5,9H2,1-2H3,(H,14,15)
InChIKeyDSUWNQVHELXWGT-UHFFFAOYSA-N
XLogP6.63
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 106726685
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dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
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5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid
CID 3618475
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307
5-hexylsulfonyl-2-methylbenzoic acid
CID 43323351
3-hexylsulfanylbenzene-1,2-dicarboxamide
CID 70597719
3-dodecylsulfanyl-2-methylaniline
CID 79128711
3-(dipropylsulfamoyl)-2-methylbenzoic acid
CID 63742799
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 81444540
3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid
CID 154163446
2-methyl-3-(pentylamino)benzoic acid
CID 43737202

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-pentylsulfanylbenzoic acid;2-methyl-3-pentylsulfonylbenzoic acid?
The IUPAC name of 2-methyl-3-pentylsulfanylbenzoic acid;2-methyl-3-pentylsulfonylbenzoic acid (CID 163530782) is 2-methyl-3-pentylsulfanylbenzoic acid;2-methyl-3-pentylsulfonylbenzoic acid.
What is the SMILES notation for 2-methyl-3-pentylsulfanylbenzoic acid;2-methyl-3-pentylsulfonylbenzoic acid?
The canonical SMILES for 2-methyl-3-pentylsulfanylbenzoic acid;2-methyl-3-pentylsulfonylbenzoic acid is CCCCCS(=O)(=O)c1cccc(C(=O)O)c1C.CCCCCSc1cccc(C(=O)O)c1C.
What is the InChIKey of 2-methyl-3-pentylsulfanylbenzoic acid;2-methyl-3-pentylsulfonylbenzoic acid?
The InChIKey is DSUWNQVHELXWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S.C13H18O2S/c1-3-4-5-9-18(16,17)12-8-6-7-11(10(12)2)13(14)15;1-3-4-5-9-16-12-8-6-7-11(10(12)2)13(14)15/h6-8H,3-5,9H2,1-2H3,(H,14,15);6-8H,3-5,9H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-3-pentylsulfanylbenzoic acid;2-methyl-3-pentylsulfonylbenzoic acid?
2-methyl-3-pentylsulfanylbenzoic acid;2-methyl-3-pentylsulfonylbenzoic acid has a molecular weight of 508.70 g/mol, XLogP of 6.63, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-pentylsulfanylbenzoic acid;2-methyl-3-pentylsulfonylbenzoic acid is sourced from PubChem (CID 163530782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).