3-(chloromethyl)-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide

C10H11ClN2O2S — CID 121214513

IUPAC3-(chloromethyl)-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
SMILESC#CCn1nc2c(c1CCl)CS(=O)(=O)CC2
InChIInChI=1S/C10H11ClN2O2S/c1-2-4-13-10(6-11)8-7-16(14,15)5-3-9(8)12-13/h1H,3-7H2
InChIKeyIWKZBVMGJDCTRO-UHFFFAOYSA-N
MW258.73 g/mol
LogP0.73
Rot. Bonds2

About 3-(chloromethyl)-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide

3-(chloromethyl)-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide (PubChem CID 121214513) has the molecular formula C10H11ClN2O2S and a molecular weight of 258.73 g/mol. Its IUPAC name is 3-(chloromethyl)-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide.

Molecular Properties

Compound Name3-(chloromethyl)-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
PubChem CID121214513
Molecular FormulaC10H11ClN2O2S
Molecular Weight258.73 g/mol
Exact Mass258.02
IUPAC Name3-(chloromethyl)-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
SMILESC#CCn1nc2c(c1CCl)CS(=O)(=O)CC2
InChIInChI=1S/C10H11ClN2O2S/c1-2-4-13-10(6-11)8-7-16(14,15)5-3-9(8)12-13/h1H,3-7H2
InChIKeyIWKZBVMGJDCTRO-UHFFFAOYSA-N
XLogP0.73
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
The IUPAC name of 3-(chloromethyl)-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide (CID 121214513) is 3-(chloromethyl)-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide.
What is the SMILES notation for 3-(chloromethyl)-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
The canonical SMILES for 3-(chloromethyl)-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide is C#CCn1nc2c(c1CCl)CS(=O)(=O)CC2.
What is the InChIKey of 3-(chloromethyl)-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
The InChIKey is IWKZBVMGJDCTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2S/c1-2-4-13-10(6-11)8-7-16(14,15)5-3-9(8)12-13/h1H,3-7H2.
What are the key properties of 3-(chloromethyl)-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
3-(chloromethyl)-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide has a molecular weight of 258.73 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide is sourced from PubChem (CID 121214513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).