(3R)-3-benzylsulfanyl-1-pyrazol-1-ylbutan-1-one

C14H16N2OS — CID 86278073

IUPAC(3R)-3-benzylsulfanyl-1-pyrazol-1-ylbutan-1-one
SMILESC[C@H](CC(=O)n1cccn1)SCc1ccccc1
InChIInChI=1S/C14H16N2OS/c1-12(10-14(17)16-9-5-8-15-16)18-11-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3/t12-/m1/s1
InChIKeyATOVLIIAFCONED-GFCCVEGCSA-N
MW260.36 g/mol
LogP3.24
Rot. Bonds5

About (3R)-3-benzylsulfanyl-1-pyrazol-1-ylbutan-1-one

(3R)-3-benzylsulfanyl-1-pyrazol-1-ylbutan-1-one (PubChem CID 86278073) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is (3R)-3-benzylsulfanyl-1-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name(3R)-3-benzylsulfanyl-1-pyrazol-1-ylbutan-1-one
PubChem CID86278073
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name(3R)-3-benzylsulfanyl-1-pyrazol-1-ylbutan-1-one
SMILESC[C@H](CC(=O)n1cccn1)SCc1ccccc1
InChIInChI=1S/C14H16N2OS/c1-12(10-14(17)16-9-5-8-15-16)18-11-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3/t12-/m1/s1
InChIKeyATOVLIIAFCONED-GFCCVEGCSA-N
XLogP3.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzylsulfanyl-1-pyrazol-1-ylbutan-1-one?
The IUPAC name of (3R)-3-benzylsulfanyl-1-pyrazol-1-ylbutan-1-one (CID 86278073) is (3R)-3-benzylsulfanyl-1-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for (3R)-3-benzylsulfanyl-1-pyrazol-1-ylbutan-1-one?
The canonical SMILES for (3R)-3-benzylsulfanyl-1-pyrazol-1-ylbutan-1-one is C[C@H](CC(=O)n1cccn1)SCc1ccccc1.
What is the InChIKey of (3R)-3-benzylsulfanyl-1-pyrazol-1-ylbutan-1-one?
The InChIKey is ATOVLIIAFCONED-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-12(10-14(17)16-9-5-8-15-16)18-11-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-3-benzylsulfanyl-1-pyrazol-1-ylbutan-1-one?
(3R)-3-benzylsulfanyl-1-pyrazol-1-ylbutan-1-one has a molecular weight of 260.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzylsulfanyl-1-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 86278073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).