2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid

C11H14O2S2 — CID 116852440

IUPAC2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
SMILESCCSc1ccc(SC(C)C(=O)O)cc1
InChIInChI=1S/C11H14O2S2/c1-3-14-9-4-6-10(7-5-9)15-8(2)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)
InChIKeyLVTBVKNKECJBIX-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.36
Rot. Bonds5

About 2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid

2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid (PubChem CID 116852440) has the molecular formula C11H14O2S2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
PubChem CID116852440
Molecular FormulaC11H14O2S2
Molecular Weight242.36 g/mol
Exact Mass242.04
IUPAC Name2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
SMILESCCSc1ccc(SC(C)C(=O)O)cc1
InChIInChI=1S/C11H14O2S2/c1-3-14-9-4-6-10(7-5-9)15-8(2)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)
InChIKeyLVTBVKNKECJBIX-UHFFFAOYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-butan-2-ylphenyl)sulfanylpropanoic acid
CID 116852395
2-(4-fluorophenyl)sulfanylpropanoic acid
CID 11820095
2-(4-acetylphenyl)sulfanylpropanoic acid
CID 43627889
2-(4-formylphenyl)sulfanylpropanoic acid
CID 112704101
2-(4-cyanophenyl)sulfanylpropanoic acid
CID 43188327
2-(4-ethylsulfanyl-N-methylanilino)propanoic acid
CID 117041875
3-(4-ethylsulfanylanilino)-2-methylpropanoic acid
CID 115219261
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid
CID 82473470
2-(6-methylnaphthalen-2-yl)sulfanylpropanoic acid
CID 116852471
2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid
CID 141061743
benzyl carbamate;2-phenylsulfanylpropanoic acid
CID 18690490

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid (CID 116852440) is 2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid is CCSc1ccc(SC(C)C(=O)O)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid?
The InChIKey is LVTBVKNKECJBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S2/c1-3-14-9-4-6-10(7-5-9)15-8(2)11(12)13/h4-8H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid?
2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid has a molecular weight of 242.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 116852440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).