2-but-3-ynylsulfanyl-2-methylpropanoic acid

C8H12O2S — CID 81222985

IUPAC2-but-3-ynylsulfanyl-2-methylpropanoic acid
SMILESC#CCCSC(C)(C)C(=O)O
InChIInChI=1S/C8H12O2S/c1-4-5-6-11-8(2,3)7(9)10/h1H,5-6H2,2-3H3,(H,9,10)
InChIKeyOZLDYVDRZAEDQE-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.61
Rot. Bonds4

About 2-but-3-ynylsulfanyl-2-methylpropanoic acid

2-but-3-ynylsulfanyl-2-methylpropanoic acid (PubChem CID 81222985) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-but-3-ynylsulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-but-3-ynylsulfanyl-2-methylpropanoic acid
PubChem CID81222985
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name2-but-3-ynylsulfanyl-2-methylpropanoic acid
SMILESC#CCCSC(C)(C)C(=O)O
InChIInChI=1S/C8H12O2S/c1-4-5-6-11-8(2,3)7(9)10/h1H,5-6H2,2-3H3,(H,9,10)
InChIKeyOZLDYVDRZAEDQE-UHFFFAOYSA-N
XLogP1.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynylsulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-but-3-ynylsulfanyl-2-methylpropanoic acid (CID 81222985) is 2-but-3-ynylsulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-but-3-ynylsulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-but-3-ynylsulfanyl-2-methylpropanoic acid is C#CCCSC(C)(C)C(=O)O.
What is the InChIKey of 2-but-3-ynylsulfanyl-2-methylpropanoic acid?
The InChIKey is OZLDYVDRZAEDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-4-5-6-11-8(2,3)7(9)10/h1H,5-6H2,2-3H3,(H,9,10).
What are the key properties of 2-but-3-ynylsulfanyl-2-methylpropanoic acid?
2-but-3-ynylsulfanyl-2-methylpropanoic acid has a molecular weight of 172.25 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynylsulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 81222985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).