2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylpropan-1-one

C12H12N2OS2 — CID 42888997

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylpropan-1-one
SMILESCc1nnc(SC(C)C(=O)c2ccccc2)s1
InChIInChI=1S/C12H12N2OS2/c1-8(16-12-14-13-9(2)17-12)11(15)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyHIZYIGCTVCDWSD-UHFFFAOYSA-N
MW264.38 g/mol
LogP3.21
Rot. Bonds4

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

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylpropan-1-one (PubChem CID 42888997) has the molecular formula C12H12N2OS2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylpropan-1-one
PubChem CID42888997
Molecular FormulaC12H12N2OS2
Molecular Weight264.38 g/mol
Exact Mass264.04
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylpropan-1-one
SMILESCc1nnc(SC(C)C(=O)c2ccccc2)s1
InChIInChI=1S/C12H12N2OS2/c1-8(16-12-14-13-9(2)17-12)11(15)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyHIZYIGCTVCDWSD-UHFFFAOYSA-N
XLogP3.21
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylpropan-1-one (CID 42888997) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylpropan-1-one.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylpropan-1-one is Cc1nnc(SC(C)C(=O)c2ccccc2)s1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
The InChIKey is HIZYIGCTVCDWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS2/c1-8(16-12-14-13-9(2)17-12)11(15)10-6-4-3-5-7-10/h3-8H,1-2H3.
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylpropan-1-one has a molecular weight of 264.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylpropan-1-one is sourced from PubChem (CID 42888997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).