2-(5-ethyl-2-sulfanylphenyl)acetic acid

C10H12O2S — CID 91874058

IUPAC2-(5-ethyl-2-sulfanylphenyl)acetic acid
SMILESCCc1ccc(S)c(CC(=O)O)c1
InChIInChI=1S/C10H12O2S/c1-2-7-3-4-9(13)8(5-7)6-10(11)12/h3-5,13H,2,6H2,1H3,(H,11,12)
InChIKeyNVIKRLOGTDKGKD-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.16
Rot. Bonds3

About 2-(5-ethyl-2-sulfanylphenyl)acetic acid

2-(5-ethyl-2-sulfanylphenyl)acetic acid (PubChem CID 91874058) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-(5-ethyl-2-sulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(5-ethyl-2-sulfanylphenyl)acetic acid
PubChem CID91874058
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-(5-ethyl-2-sulfanylphenyl)acetic acid
SMILESCCc1ccc(S)c(CC(=O)O)c1
InChIInChI=1S/C10H12O2S/c1-2-7-3-4-9(13)8(5-7)6-10(11)12/h3-5,13H,2,6H2,1H3,(H,11,12)
InChIKeyNVIKRLOGTDKGKD-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2-sulfanylphenyl)acetic acid
CID 13158579
5-ethyl-2-sulfanylbenzamide
CID 145411190
2-[2-(1-bromo-2-oxopropyl)-5-ethylphenyl]acetic acid
CID 170837279
2-(6-ethyl-1-benzofuran-3-yl)acetic acid
CID 2393677
(2,4-diethylphenyl)methanol
CID 21414896
1-bromo-3-[5-(bromomethyl)-2-sulfanylphenyl]propan-2-one
CID 134616839
4-ethyl-3-sulfanylbenzoic acid
CID 91874390
2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid
CID 170837181
3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594
2-ethylbenzene-1,4-dithiol
CID 67232753
2-(4-ethenyl-3-ethylphenyl)acetic acid
CID 143512870
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-2-sulfanylphenyl)acetic acid?
The IUPAC name of 2-(5-ethyl-2-sulfanylphenyl)acetic acid (CID 91874058) is 2-(5-ethyl-2-sulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(5-ethyl-2-sulfanylphenyl)acetic acid?
The canonical SMILES for 2-(5-ethyl-2-sulfanylphenyl)acetic acid is CCc1ccc(S)c(CC(=O)O)c1.
What is the InChIKey of 2-(5-ethyl-2-sulfanylphenyl)acetic acid?
The InChIKey is NVIKRLOGTDKGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-2-7-3-4-9(13)8(5-7)6-10(11)12/h3-5,13H,2,6H2,1H3,(H,11,12).
What are the key properties of 2-(5-ethyl-2-sulfanylphenyl)acetic acid?
2-(5-ethyl-2-sulfanylphenyl)acetic acid has a molecular weight of 196.27 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-2-sulfanylphenyl)acetic acid is sourced from PubChem (CID 91874058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).