2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methylbutanoic acid

C10H14N2O2S2 — CID 105355212

IUPAC2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(Sc1nc(C2CC2)ns1)C(=O)O
InChIInChI=1S/C10H14N2O2S2/c1-5(2)7(9(13)14)15-10-11-8(12-16-10)6-3-4-6/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyNZSXCPZHYOVPOX-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.62
Rot. Bonds5

About 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methylbutanoic acid

2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methylbutanoic acid (PubChem CID 105355212) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methylbutanoic acid
PubChem CID105355212
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Name2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(Sc1nc(C2CC2)ns1)C(=O)O
InChIInChI=1S/C10H14N2O2S2/c1-5(2)7(9(13)14)15-10-11-8(12-16-10)6-3-4-6/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyNZSXCPZHYOVPOX-UHFFFAOYSA-N
XLogP2.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorobutan-2-ylsulfanyl)-3-cyclopropyl-1,2,4-thiadiazole
CID 66139210
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetic acid
CID 65271895
3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid
CID 65270826
4-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
CID 115382355
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-N,3-dimethylbutanamide
CID 133394625
1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methylbutan-2-ol
CID 65280315
3-cyclopropyl-N-(3-methylbutan-2-yl)-1,2,4-thiadiazol-5-amine
CID 65271665
3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pentan-2-one
CID 65280778
(2S)-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid
CID 122062834
4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]butanoic acid
CID 65272940
(2S,3S)-2-[(3-cyclopentyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoic acid
CID 122106295
(2S)-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3-methylbutan-1-ol
CID 79245937

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methylbutanoic acid (CID 105355212) is 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methylbutanoic acid is CC(C)C(Sc1nc(C2CC2)ns1)C(=O)O.
What is the InChIKey of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methylbutanoic acid?
The InChIKey is NZSXCPZHYOVPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-5(2)7(9(13)14)15-10-11-8(12-16-10)6-3-4-6/h5-7H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methylbutanoic acid?
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methylbutanoic acid has a molecular weight of 258.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105355212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).