4-[(5-chloropyridazin-3-yl)methyl]thiane 1,1-dioxide

C10H13ClN2O2S — CID 117105423

IUPAC4-[(5-chloropyridazin-3-yl)methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2cc(Cl)cnn2)CC1
InChIInChI=1S/C10H13ClN2O2S/c11-9-6-10(13-12-7-9)5-8-1-3-16(14,15)4-2-8/h6-8H,1-5H2
InChIKeyXBGYIEWOTJSPKY-UHFFFAOYSA-N
MW260.75 g/mol
LogP1.50
Rot. Bonds2

About 4-[(5-chloropyridazin-3-yl)methyl]thiane 1,1-dioxide

4-[(5-chloropyridazin-3-yl)methyl]thiane 1,1-dioxide (PubChem CID 117105423) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 4-[(5-chloropyridazin-3-yl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[(5-chloropyridazin-3-yl)methyl]thiane 1,1-dioxide
PubChem CID117105423
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC Name4-[(5-chloropyridazin-3-yl)methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2cc(Cl)cnn2)CC1
InChIInChI=1S/C10H13ClN2O2S/c11-9-6-10(13-12-7-9)5-8-1-3-16(14,15)4-2-8/h6-8H,1-5H2
InChIKeyXBGYIEWOTJSPKY-UHFFFAOYSA-N
XLogP1.50
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-[(1-methylpyrrolidin-3-yl)methyl]pyridazine
CID 117105324
4-(5-chloropyridazin-3-yl)thiane 1,1-dioxide
CID 117105151
3-(5-chloropyridazin-3-yl)thiolane 1,1-dioxide
CID 117105014
6-[(1,1-dioxothian-4-yl)methyl]pyridazin-3-amine
CID 117105416
5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one
CID 117105429
5-chloro-3-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyridazin-6-one
CID 117105285
6-(thian-4-ylmethyl)pyridazin-4-amine
CID 117105435
4-(2H-tetrazol-5-ylmethyl)thiane 1,1-dioxide
CID 141009426
N-(2-bromo-4-chlorophenyl)-1,1-dioxothian-4-amine
CID 81264155
2-[(1,1-dioxothian-4-yl)methyl]imidazo[1,2-a]pyridin-6-ol
CID 117129225
1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone
CID 115093977
3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide
CID 160778148

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloropyridazin-3-yl)methyl]thiane 1,1-dioxide?
The IUPAC name of 4-[(5-chloropyridazin-3-yl)methyl]thiane 1,1-dioxide (CID 117105423) is 4-[(5-chloropyridazin-3-yl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[(5-chloropyridazin-3-yl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[(5-chloropyridazin-3-yl)methyl]thiane 1,1-dioxide is O=S1(=O)CCC(Cc2cc(Cl)cnn2)CC1.
What is the InChIKey of 4-[(5-chloropyridazin-3-yl)methyl]thiane 1,1-dioxide?
The InChIKey is XBGYIEWOTJSPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S/c11-9-6-10(13-12-7-9)5-8-1-3-16(14,15)4-2-8/h6-8H,1-5H2.
What are the key properties of 4-[(5-chloropyridazin-3-yl)methyl]thiane 1,1-dioxide?
4-[(5-chloropyridazin-3-yl)methyl]thiane 1,1-dioxide has a molecular weight of 260.75 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloropyridazin-3-yl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 117105423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).