5-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-dimethylpyrazol-3-one

C14H18N2OS — CID 91571050

IUPAC5-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-dimethylpyrazol-3-one
SMILESCc1cc(C)cc(SCc2cc(=O)n(C)n2C)c1
InChIInChI=1S/C14H18N2OS/c1-10-5-11(2)7-13(6-10)18-9-12-8-14(17)16(4)15(12)3/h5-8H,9H2,1-4H3
InChIKeyLDYYLILEAYTGBD-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.63
Rot. Bonds3

About 5-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-dimethylpyrazol-3-one

5-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-dimethylpyrazol-3-one (PubChem CID 91571050) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-dimethylpyrazol-3-one.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-dimethylpyrazol-3-one
PubChem CID91571050
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name5-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-dimethylpyrazol-3-one
SMILESCc1cc(C)cc(SCc2cc(=O)n(C)n2C)c1
InChIInChI=1S/C14H18N2OS/c1-10-5-11(2)7-13(6-10)18-9-12-8-14(17)16(4)15(12)3/h5-8H,9H2,1-4H3
InChIKeyLDYYLILEAYTGBD-UHFFFAOYSA-N
XLogP2.63
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-dimethylpyrazol-3-one?
The IUPAC name of 5-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-dimethylpyrazol-3-one (CID 91571050) is 5-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-dimethylpyrazol-3-one.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-dimethylpyrazol-3-one?
The canonical SMILES for 5-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-dimethylpyrazol-3-one is Cc1cc(C)cc(SCc2cc(=O)n(C)n2C)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-dimethylpyrazol-3-one?
The InChIKey is LDYYLILEAYTGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-10-5-11(2)7-13(6-10)18-9-12-8-14(17)16(4)15(12)3/h5-8H,9H2,1-4H3.
What are the key properties of 5-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-dimethylpyrazol-3-one?
5-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-dimethylpyrazol-3-one has a molecular weight of 262.38 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-dimethylpyrazol-3-one is sourced from PubChem (CID 91571050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).