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

C13H13NOS2 — CID 116692221

IUPAC3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylpropan-1-one
SMILESCc1csc(SCCC(=O)c2ccccc2)n1
InChIInChI=1S/C13H13NOS2/c1-10-9-17-13(14-10)16-8-7-12(15)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyMNOYOMZERISRTH-UHFFFAOYSA-N
MW263.39 g/mol
LogP3.82
Rot. Bonds5

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

3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylpropan-1-one (PubChem CID 116692221) has the molecular formula C13H13NOS2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylpropan-1-one
PubChem CID116692221
Molecular FormulaC13H13NOS2
Molecular Weight263.39 g/mol
Exact Mass263.04
IUPAC Name3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylpropan-1-one
SMILESCc1csc(SCCC(=O)c2ccccc2)n1
InChIInChI=1S/C13H13NOS2/c1-10-9-17-13(14-10)16-8-7-12(15)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyMNOYOMZERISRTH-UHFFFAOYSA-N
XLogP3.82
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanehydrazide
CID 63582849
N-(2-chlorophenyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 3926266
1-(3-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 43226524
2-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid
CID 63035563
1-(azepan-1-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one
CID 4005954
1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one
CID 43414039
2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylethanone
CID 4986220
3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one
CID 116692222
1-carbazol-9-yl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 3437222
sodium 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetate
CID 84818244
2-[4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]phenyl]acetic acid
CID 63097712
N-(3,3-diphenylpropyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 8002458

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
The IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylpropan-1-one (CID 116692221) is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
The canonical SMILES for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylpropan-1-one is Cc1csc(SCCC(=O)c2ccccc2)n1.
What is the InChIKey of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
The InChIKey is MNOYOMZERISRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS2/c1-10-9-17-13(14-10)16-8-7-12(15)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3.
What are the key properties of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylpropan-1-one has a molecular weight of 263.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylpropan-1-one is sourced from PubChem (CID 116692221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).