3-phthalazin-1-ylsulfanylpropane-1,2-diol

C11H12N2O2S — CID 79682620

IUPAC3-phthalazin-1-ylsulfanylpropane-1,2-diol
SMILESOCC(O)CSc1nncc2ccccc12
InChIInChI=1S/C11H12N2O2S/c14-6-9(15)7-16-11-10-4-2-1-3-8(10)5-12-13-11/h1-5,9,14-15H,6-7H2
InChIKeyHWEHUYISFQIGQM-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.08
Rot. Bonds4

About 3-phthalazin-1-ylsulfanylpropane-1,2-diol

3-phthalazin-1-ylsulfanylpropane-1,2-diol (PubChem CID 79682620) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-phthalazin-1-ylsulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-phthalazin-1-ylsulfanylpropane-1,2-diol
PubChem CID79682620
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-phthalazin-1-ylsulfanylpropane-1,2-diol
SMILESOCC(O)CSc1nncc2ccccc12
InChIInChI=1S/C11H12N2O2S/c14-6-9(15)7-16-11-10-4-2-1-3-8(10)5-12-13-11/h1-5,9,14-15H,6-7H2
InChIKeyHWEHUYISFQIGQM-UHFFFAOYSA-N
XLogP1.08
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-hydroxypropyl]-2-phthalazin-1-ylsulfanylacetamide
CID 40543272
N-(2-methylpropyl)-2-phthalazin-1-ylsulfanylacetamide
CID 47154239
1-(3-chloropropylsulfanyl)phthalazine
CID 66126551
N-benzyl-2-phthalazin-1-ylsulfanylacetamide
CID 6415882
N-[(1S)-1-phenylethyl]-2-phthalazin-1-ylsulfanylacetamide
CID 42427689
3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropane-1,2-diol
CID 21003265
1-[(4-fluorophenyl)methylsulfanyl]phthalazine
CID 51112625
N-cyclopentyl-2-phthalazin-1-ylsulfanylacetamide
CID 47148421
N-butyl-2-phthalazin-1-ylsulfanylacetamide
CID 47154236
N-(3,4-dichlorophenyl)-2-phthalazin-1-ylsulfanylacetamide
CID 134025550
N-[3-(dimethylamino)propyl]-2-phthalazin-1-ylsulfanylacetamide
CID 6411504
N-(2-methyl-6-propan-2-ylphenyl)-2-phthalazin-1-ylsulfanylacetamide
CID 134025531

Frequently Asked Questions

What is the IUPAC name of 3-phthalazin-1-ylsulfanylpropane-1,2-diol?
The IUPAC name of 3-phthalazin-1-ylsulfanylpropane-1,2-diol (CID 79682620) is 3-phthalazin-1-ylsulfanylpropane-1,2-diol.
What is the SMILES notation for 3-phthalazin-1-ylsulfanylpropane-1,2-diol?
The canonical SMILES for 3-phthalazin-1-ylsulfanylpropane-1,2-diol is OCC(O)CSc1nncc2ccccc12.
What is the InChIKey of 3-phthalazin-1-ylsulfanylpropane-1,2-diol?
The InChIKey is HWEHUYISFQIGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c14-6-9(15)7-16-11-10-4-2-1-3-8(10)5-12-13-11/h1-5,9,14-15H,6-7H2.
What are the key properties of 3-phthalazin-1-ylsulfanylpropane-1,2-diol?
3-phthalazin-1-ylsulfanylpropane-1,2-diol has a molecular weight of 236.30 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phthalazin-1-ylsulfanylpropane-1,2-diol is sourced from PubChem (CID 79682620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).