(3S,5R)-5-methyl-3-(4-phenylphthalazin-1-yl)sulfanyloxolan-2-one

C19H16N2O2S — CID 41321095

IUPAC(3S,5R)-5-methyl-3-(4-phenylphthalazin-1-yl)sulfanyloxolan-2-one
SMILESC[C@@H]1C[C@H](Sc2nnc(-c3ccccc3)c3ccccc23)C(=O)O1
InChIInChI=1S/C19H16N2O2S/c1-12-11-16(19(22)23-12)24-18-15-10-6-5-9-14(15)17(20-21-18)13-7-3-2-4-8-13/h2-10,12,16H,11H2,1H3/t12-,16+/m1/s1
InChIKeyPFBFCLAUNBFJQP-WBMJQRKESA-N
MW336.42 g/mol
LogP4.09
Rot. Bonds3

About (3S,5R)-5-methyl-3-(4-phenylphthalazin-1-yl)sulfanyloxolan-2-one

(3S,5R)-5-methyl-3-(4-phenylphthalazin-1-yl)sulfanyloxolan-2-one (PubChem CID 41321095) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is (3S,5R)-5-methyl-3-(4-phenylphthalazin-1-yl)sulfanyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-methyl-3-(4-phenylphthalazin-1-yl)sulfanyloxolan-2-one
PubChem CID41321095
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name(3S,5R)-5-methyl-3-(4-phenylphthalazin-1-yl)sulfanyloxolan-2-one
SMILESC[C@@H]1C[C@H](Sc2nnc(-c3ccccc3)c3ccccc23)C(=O)O1
InChIInChI=1S/C19H16N2O2S/c1-12-11-16(19(22)23-12)24-18-15-10-6-5-9-14(15)17(20-21-18)13-7-3-2-4-8-13/h2-10,12,16H,11H2,1H3/t12-,16+/m1/s1
InChIKeyPFBFCLAUNBFJQP-WBMJQRKESA-N
XLogP4.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-methyl-3-(4-phenylphthalazin-1-yl)sulfanyloxolan-2-one?
The IUPAC name of (3S,5R)-5-methyl-3-(4-phenylphthalazin-1-yl)sulfanyloxolan-2-one (CID 41321095) is (3S,5R)-5-methyl-3-(4-phenylphthalazin-1-yl)sulfanyloxolan-2-one.
What is the SMILES notation for (3S,5R)-5-methyl-3-(4-phenylphthalazin-1-yl)sulfanyloxolan-2-one?
The canonical SMILES for (3S,5R)-5-methyl-3-(4-phenylphthalazin-1-yl)sulfanyloxolan-2-one is C[C@@H]1C[C@H](Sc2nnc(-c3ccccc3)c3ccccc23)C(=O)O1.
What is the InChIKey of (3S,5R)-5-methyl-3-(4-phenylphthalazin-1-yl)sulfanyloxolan-2-one?
The InChIKey is PFBFCLAUNBFJQP-WBMJQRKESA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-12-11-16(19(22)23-12)24-18-15-10-6-5-9-14(15)17(20-21-18)13-7-3-2-4-8-13/h2-10,12,16H,11H2,1H3/t12-,16+/m1/s1.
What are the key properties of (3S,5R)-5-methyl-3-(4-phenylphthalazin-1-yl)sulfanyloxolan-2-one?
(3S,5R)-5-methyl-3-(4-phenylphthalazin-1-yl)sulfanyloxolan-2-one has a molecular weight of 336.42 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-methyl-3-(4-phenylphthalazin-1-yl)sulfanyloxolan-2-one is sourced from PubChem (CID 41321095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).