2-[2-(5-methylpyrazol-1-yl)ethylsulfanyl]acetic acid

C8H12N2O2S — CID 3127257

IUPAC2-[2-(5-methylpyrazol-1-yl)ethylsulfanyl]acetic acid
SMILESCc1ccnn1CCSCC(=O)O
InChIInChI=1S/C8H12N2O2S/c1-7-2-3-9-10(7)4-5-13-6-8(11)12/h2-3H,4-6H2,1H3,(H,11,12)
InChIKeyRYTBKHKAUWOJPK-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.01
Rot. Bonds5

About 2-[2-(5-methylpyrazol-1-yl)ethylsulfanyl]acetic acid

2-[2-(5-methylpyrazol-1-yl)ethylsulfanyl]acetic acid (PubChem CID 3127257) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-[2-(5-methylpyrazol-1-yl)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(5-methylpyrazol-1-yl)ethylsulfanyl]acetic acid
PubChem CID3127257
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name2-[2-(5-methylpyrazol-1-yl)ethylsulfanyl]acetic acid
SMILESCc1ccnn1CCSCC(=O)O
InChIInChI=1S/C8H12N2O2S/c1-7-2-3-9-10(7)4-5-13-6-8(11)12/h2-3H,4-6H2,1H3,(H,11,12)
InChIKeyRYTBKHKAUWOJPK-UHFFFAOYSA-N
XLogP1.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methylpyrazol-1-yl)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(5-methylpyrazol-1-yl)ethylsulfanyl]acetic acid (CID 3127257) is 2-[2-(5-methylpyrazol-1-yl)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(5-methylpyrazol-1-yl)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(5-methylpyrazol-1-yl)ethylsulfanyl]acetic acid is Cc1ccnn1CCSCC(=O)O.
What is the InChIKey of 2-[2-(5-methylpyrazol-1-yl)ethylsulfanyl]acetic acid?
The InChIKey is RYTBKHKAUWOJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-7-2-3-9-10(7)4-5-13-6-8(11)12/h2-3H,4-6H2,1H3,(H,11,12).
What are the key properties of 2-[2-(5-methylpyrazol-1-yl)ethylsulfanyl]acetic acid?
2-[2-(5-methylpyrazol-1-yl)ethylsulfanyl]acetic acid has a molecular weight of 200.26 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methylpyrazol-1-yl)ethylsulfanyl]acetic acid is sourced from PubChem (CID 3127257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).