2,2-dimethyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid

C9H14N2O2S2 — CID 65260078

IUPAC2,2-dimethyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid
SMILESCC(C)(CCCSc1nncs1)C(=O)O
InChIInChI=1S/C9H14N2O2S2/c1-9(2,7(12)13)4-3-5-14-8-11-10-6-15-8/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyVTCWXAUBSNFMBA-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.52
Rot. Bonds6

About 2,2-dimethyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid

2,2-dimethyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid (PubChem CID 65260078) has the molecular formula C9H14N2O2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2,2-dimethyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid
PubChem CID65260078
Molecular FormulaC9H14N2O2S2
Molecular Weight246.36 g/mol
Exact Mass246.05
IUPAC Name2,2-dimethyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid
SMILESCC(C)(CCCSc1nncs1)C(=O)O
InChIInChI=1S/C9H14N2O2S2/c1-9(2,7(12)13)4-3-5-14-8-11-10-6-15-8/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyVTCWXAUBSNFMBA-UHFFFAOYSA-N
XLogP2.52
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-dimethyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid?
The IUPAC name of 2,2-dimethyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid (CID 65260078) is 2,2-dimethyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid.
What is the SMILES notation for 2,2-dimethyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid?
The canonical SMILES for 2,2-dimethyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid is CC(C)(CCCSc1nncs1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid?
The InChIKey is VTCWXAUBSNFMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S2/c1-9(2,7(12)13)4-3-5-14-8-11-10-6-15-8/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2,2-dimethyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid?
2,2-dimethyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid has a molecular weight of 246.36 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid is sourced from PubChem (CID 65260078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).