4-methylsulfonyl-1-(thiadiazol-4-yl)butan-1-one

C7H10N2O3S2 — CID 105084345

IUPAC4-methylsulfonyl-1-(thiadiazol-4-yl)butan-1-one
SMILESCS(=O)(=O)CCCC(=O)c1csnn1
InChIInChI=1S/C7H10N2O3S2/c1-14(11,12)4-2-3-7(10)6-5-13-9-8-6/h5H,2-4H2,1H3
InChIKeyXPIFFOIVVSADTL-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.55
Rot. Bonds5

About 4-methylsulfonyl-1-(thiadiazol-4-yl)butan-1-one

4-methylsulfonyl-1-(thiadiazol-4-yl)butan-1-one (PubChem CID 105084345) has the molecular formula C7H10N2O3S2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-methylsulfonyl-1-(thiadiazol-4-yl)butan-1-one.

Molecular Properties

Compound Name4-methylsulfonyl-1-(thiadiazol-4-yl)butan-1-one
PubChem CID105084345
Molecular FormulaC7H10N2O3S2
Molecular Weight234.30 g/mol
Exact Mass234.01
IUPAC Name4-methylsulfonyl-1-(thiadiazol-4-yl)butan-1-one
SMILESCS(=O)(=O)CCCC(=O)c1csnn1
InChIInChI=1S/C7H10N2O3S2/c1-14(11,12)4-2-3-7(10)6-5-13-9-8-6/h5H,2-4H2,1H3
InChIKeyXPIFFOIVVSADTL-UHFFFAOYSA-N
XLogP0.55
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-(thiadiazol-4-yl)butan-1-one?
The IUPAC name of 4-methylsulfonyl-1-(thiadiazol-4-yl)butan-1-one (CID 105084345) is 4-methylsulfonyl-1-(thiadiazol-4-yl)butan-1-one.
What is the SMILES notation for 4-methylsulfonyl-1-(thiadiazol-4-yl)butan-1-one?
The canonical SMILES for 4-methylsulfonyl-1-(thiadiazol-4-yl)butan-1-one is CS(=O)(=O)CCCC(=O)c1csnn1.
What is the InChIKey of 4-methylsulfonyl-1-(thiadiazol-4-yl)butan-1-one?
The InChIKey is XPIFFOIVVSADTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S2/c1-14(11,12)4-2-3-7(10)6-5-13-9-8-6/h5H,2-4H2,1H3.
What are the key properties of 4-methylsulfonyl-1-(thiadiazol-4-yl)butan-1-one?
4-methylsulfonyl-1-(thiadiazol-4-yl)butan-1-one has a molecular weight of 234.30 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-(thiadiazol-4-yl)butan-1-one is sourced from PubChem (CID 105084345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).