1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one

C15H18N2O3S2 — CID 24661190

IUPAC1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)CSc2nnc(C)s2)cc1
InChIInChI=1S/C15H18N2O3S2/c1-3-14(19)11-4-6-13(7-5-11)20-8-12(18)9-21-15-17-16-10(2)22-15/h4-7,12,18H,3,8-9H2,1-2H3
InChIKeyWGLOFXLBNQGQSS-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.97
Rot. Bonds8

About 1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one

1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one (PubChem CID 24661190) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one
PubChem CID24661190
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Name1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)CSc2nnc(C)s2)cc1
InChIInChI=1S/C15H18N2O3S2/c1-3-14(19)11-4-6-13(7-5-11)20-8-12(18)9-21-15-17-16-10(2)22-15/h4-7,12,18H,3,8-9H2,1-2H3
InChIKeyWGLOFXLBNQGQSS-UHFFFAOYSA-N
XLogP2.97
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one (CID 24661190) is 1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(O)CSc2nnc(C)s2)cc1.
What is the InChIKey of 1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one?
The InChIKey is WGLOFXLBNQGQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-3-14(19)11-4-6-13(7-5-11)20-8-12(18)9-21-15-17-16-10(2)22-15/h4-7,12,18H,3,8-9H2,1-2H3.
What are the key properties of 1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one?
1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one has a molecular weight of 338.45 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one is sourced from PubChem (CID 24661190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).