2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid

C11H14O2S2 — CID 43237599

IUPAC2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid
SMILESCc1ccc(SCCSCC(=O)O)cc1
InChIInChI=1S/C11H14O2S2/c1-9-2-4-10(5-3-9)15-7-6-14-8-11(12)13/h2-5H,6-8H2,1H3,(H,12,13)
InChIKeyCHWKDXZHBCNLBX-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.90
Rot. Bonds6

About 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid

2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid (PubChem CID 43237599) has the molecular formula C11H14O2S2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid
PubChem CID43237599
Molecular FormulaC11H14O2S2
Molecular Weight242.36 g/mol
Exact Mass242.04
IUPAC Name2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid
SMILESCc1ccc(SCCSCC(=O)O)cc1
InChIInChI=1S/C11H14O2S2/c1-9-2-4-10(5-3-9)15-7-6-14-8-11(12)13/h2-5H,6-8H2,1H3,(H,12,13)
InChIKeyCHWKDXZHBCNLBX-UHFFFAOYSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylsulfanylethylsulfanyl)acetic acid
CID 61031331
2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid
CID 28813923
2-[3-[4-[2-(carboxymethylsulfanyl)ethylsulfanylmethyl]phenyl]sulfanylpropylsulfanyl]acetic acid
CID 59449623
2-(methylamino)-4-(4-methylphenyl)sulfanylbutanamide
CID 63034830
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid
CID 105353049
2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid
CID 79435988
2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid
CID 107461358
5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid
CID 62032494
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid
CID 43240998
2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid
CID 54542120
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43240777
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 79410531

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid (CID 43237599) is 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid is Cc1ccc(SCCSCC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid?
The InChIKey is CHWKDXZHBCNLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S2/c1-9-2-4-10(5-3-9)15-7-6-14-8-11(12)13/h2-5H,6-8H2,1H3,(H,12,13).
What are the key properties of 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid?
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid has a molecular weight of 242.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid is sourced from PubChem (CID 43237599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).