(6-chloro-3-phenylpyridazin-4-yl) propan-2-ylsulfanylformate

C14H13ClN2O2S — CID 13279442

IUPAC(6-chloro-3-phenylpyridazin-4-yl) propan-2-ylsulfanylformate
SMILESCC(C)SC(=O)Oc1cc(Cl)nnc1-c1ccccc1
InChIInChI=1S/C14H13ClN2O2S/c1-9(2)20-14(18)19-11-8-12(15)16-17-13(11)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyKXXBEWWJZRSUSM-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.44
Rot. Bonds3

About (6-chloro-3-phenylpyridazin-4-yl) propan-2-ylsulfanylformate

(6-chloro-3-phenylpyridazin-4-yl) propan-2-ylsulfanylformate (PubChem CID 13279442) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is (6-chloro-3-phenylpyridazin-4-yl) propan-2-ylsulfanylformate.

Molecular Properties

Compound Name(6-chloro-3-phenylpyridazin-4-yl) propan-2-ylsulfanylformate
PubChem CID13279442
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name(6-chloro-3-phenylpyridazin-4-yl) propan-2-ylsulfanylformate
SMILESCC(C)SC(=O)Oc1cc(Cl)nnc1-c1ccccc1
InChIInChI=1S/C14H13ClN2O2S/c1-9(2)20-14(18)19-11-8-12(15)16-17-13(11)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyKXXBEWWJZRSUSM-UHFFFAOYSA-N
XLogP4.44
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(6-amino-3-phenylpyridazin-4-yl) acetate
CID 110272658
(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;3,5-dihydroxy-2-methylpyran-4-one
CID 87702206
(6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate
CID 110272723
6-chloro-3-(4-chlorophenyl)pyridazine-4-carboxylic acid
CID 97180483
3-chloro-2-phenylpyridine;2-methylpropanoic acid
CID 174792779
(2-chloro-5-phenyl-4-pyridinyl) octylsulfanylformate
CID 159376018
(2R)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 7266243
[6-chloro-3-(2-propan-2-ylphenoxy)pyridazin-4-yl] 4-methylbenzoate
CID 57464536
methyl (2R)-2-(4-phenylthiadiazol-5-yl)sulfanylpropanoate
CID 1473964
methyl (2S)-2-(4-phenylthiadiazol-5-yl)sulfanylpropanoate
CID 1473963
(2-chlorophenyl) (2R)-2-bromopropanoate
CID 91194587
[6-(4-cyanophenyl)-5-methyl-2-phenyl-3-pyridinyl] carbamate
CID 175005672

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-phenylpyridazin-4-yl) propan-2-ylsulfanylformate?
The IUPAC name of (6-chloro-3-phenylpyridazin-4-yl) propan-2-ylsulfanylformate (CID 13279442) is (6-chloro-3-phenylpyridazin-4-yl) propan-2-ylsulfanylformate.
What is the SMILES notation for (6-chloro-3-phenylpyridazin-4-yl) propan-2-ylsulfanylformate?
The canonical SMILES for (6-chloro-3-phenylpyridazin-4-yl) propan-2-ylsulfanylformate is CC(C)SC(=O)Oc1cc(Cl)nnc1-c1ccccc1.
What is the InChIKey of (6-chloro-3-phenylpyridazin-4-yl) propan-2-ylsulfanylformate?
The InChIKey is KXXBEWWJZRSUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-9(2)20-14(18)19-11-8-12(15)16-17-13(11)10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of (6-chloro-3-phenylpyridazin-4-yl) propan-2-ylsulfanylformate?
(6-chloro-3-phenylpyridazin-4-yl) propan-2-ylsulfanylformate has a molecular weight of 308.79 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-phenylpyridazin-4-yl) propan-2-ylsulfanylformate is sourced from PubChem (CID 13279442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).