3-methyl-1-(thiadiazol-4-yl)butan-2-one

C7H10N2OS — CID 130550268

IUPAC3-methyl-1-(thiadiazol-4-yl)butan-2-one
SMILESCC(C)C(=O)Cc1csnn1
InChIInChI=1S/C7H10N2OS/c1-5(2)7(10)3-6-4-11-9-8-6/h4-5H,3H2,1-2H3
InChIKeyZGRIQZFJXPNCIE-UHFFFAOYSA-N
MW170.24 g/mol
LogP1.31
Rot. Bonds3

About 3-methyl-1-(thiadiazol-4-yl)butan-2-one

3-methyl-1-(thiadiazol-4-yl)butan-2-one (PubChem CID 130550268) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 3-methyl-1-(thiadiazol-4-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(thiadiazol-4-yl)butan-2-one
PubChem CID130550268
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name3-methyl-1-(thiadiazol-4-yl)butan-2-one
SMILESCC(C)C(=O)Cc1csnn1
InChIInChI=1S/C7H10N2OS/c1-5(2)7(10)3-6-4-11-9-8-6/h4-5H,3H2,1-2H3
InChIKeyZGRIQZFJXPNCIE-UHFFFAOYSA-N
XLogP1.31
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,3-Difluorocyclobutyl)-2-(thiadiazol-4-yl)ethanone
CID 131138358
1-(Thiadiazol-4-yl)butan-1-one
CID 57041339
2-Methyl-1-(thiadiazol-4-yl)propan-1-one
CID 91334070
4-(3-Methylbutyl)thiadiazole
CID 138606593
4-Methyl-1-(thiadiazol-4-yl)pentan-1-one
CID 105087088
3-Methyl-1-(thiadiazol-4-yl)pentan-1-one
CID 105091761
3-Methyl-1-(thiadiazol-4-yl)but-3-en-1-one
CID 105112667
2-Ethyl-1-(thiadiazol-4-yl)butan-1-one
CID 105117489
3-Ethyl-1-(thiadiazol-4-yl)pentan-1-one
CID 105125484
2-Methyl-1-(thiadiazol-4-yl)pentan-1-one
CID 107891402
3-Methyl-1-(thiadiazol-4-yl)butan-1-one
CID 121600237
2-Cyclopropyl-1-(thiadiazol-4-yl)ethanone
CID 121600323

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(thiadiazol-4-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(thiadiazol-4-yl)butan-2-one (CID 130550268) is 3-methyl-1-(thiadiazol-4-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(thiadiazol-4-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(thiadiazol-4-yl)butan-2-one is CC(C)C(=O)Cc1csnn1.
What is the InChIKey of 3-methyl-1-(thiadiazol-4-yl)butan-2-one?
The InChIKey is ZGRIQZFJXPNCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-5(2)7(10)3-6-4-11-9-8-6/h4-5H,3H2,1-2H3.
What are the key properties of 3-methyl-1-(thiadiazol-4-yl)butan-2-one?
3-methyl-1-(thiadiazol-4-yl)butan-2-one has a molecular weight of 170.24 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(thiadiazol-4-yl)butan-2-one is sourced from PubChem (CID 130550268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).