2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid

C8H12N2O2S2 — CID 79391151

IUPAC2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid
SMILESCc1nnc(SC(C)C(C)C(=O)O)s1
InChIInChI=1S/C8H12N2O2S2/c1-4(7(11)12)5(2)13-8-10-9-6(3)14-8/h4-5H,1-3H3,(H,11,12)
InChIKeyYTGRYVJQVZWFOK-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.05
Rot. Bonds4

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

2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid (PubChem CID 79391151) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid
PubChem CID79391151
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid
SMILESCc1nnc(SC(C)C(C)C(=O)O)s1
InChIInChI=1S/C8H12N2O2S2/c1-4(7(11)12)5(2)13-8-10-9-6(3)14-8/h4-5H,1-3H3,(H,11,12)
InChIKeyYTGRYVJQVZWFOK-UHFFFAOYSA-N
XLogP2.05
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 3170095
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 23942509
(2R)-N-tert-butyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 40705970
(2S)-2-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
CID 70428933
methyl 2-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 11831021
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 51141770
N-(1-adamantyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 51141774
(2S)-N-cyclopentyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 40678669
(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 95902307
N-(1-hydroxypropan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4668021
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate
CID 103599961
1-(3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 141432279

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid (CID 79391151) is 2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid is Cc1nnc(SC(C)C(C)C(=O)O)s1.
What is the InChIKey of 2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid?
The InChIKey is YTGRYVJQVZWFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-4(7(11)12)5(2)13-8-10-9-6(3)14-8/h4-5H,1-3H3,(H,11,12).
What are the key properties of 2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid?
2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid has a molecular weight of 232.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 79391151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).