5-(phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one

C10H10N2OS — CID 53320689

IUPAC5-(phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CSc2ccccc2)[nH][nH]1
InChIInChI=1S/C10H10N2OS/c13-10-6-8(11-12-10)7-14-9-4-2-1-3-5-9/h1-6H,7H2,(H2,11,12,13)
InChIKeyVEILLEOCGQGAQU-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.00
Rot. Bonds3

About 5-(phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one

5-(phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one (PubChem CID 53320689) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 5-(phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one
PubChem CID53320689
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name5-(phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CSc2ccccc2)[nH][nH]1
InChIInChI=1S/C10H10N2OS/c13-10-6-8(11-12-10)7-14-9-4-2-1-3-5-9/h1-6H,7H2,(H2,11,12,13)
InChIKeyVEILLEOCGQGAQU-UHFFFAOYSA-N
XLogP2.00
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one (CID 53320689) is 5-(phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one is O=c1cc(CSc2ccccc2)[nH][nH]1.
What is the InChIKey of 5-(phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is VEILLEOCGQGAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c13-10-6-8(11-12-10)7-14-9-4-2-1-3-5-9/h1-6H,7H2,(H2,11,12,13).
What are the key properties of 5-(phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one?
5-(phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 206.27 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 53320689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).