1-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile

C10H14N2O2S — CID 175807792

IUPAC1-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile
SMILESN#CC1(CS(=O)(=O)N2CC=CCC2)CC1
InChIInChI=1S/C10H14N2O2S/c11-8-10(4-5-10)9-15(13,14)12-6-2-1-3-7-12/h1-2H,3-7,9H2
InChIKeyKOYABTYVMNVPHL-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.88
Rot. Bonds3

About 1-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile

1-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile (PubChem CID 175807792) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile
PubChem CID175807792
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name1-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile
SMILESN#CC1(CS(=O)(=O)N2CC=CCC2)CC1
InChIInChI=1S/C10H14N2O2S/c11-8-10(4-5-10)9-15(13,14)12-6-2-1-3-7-12/h1-2H,3-7,9H2
InChIKeyKOYABTYVMNVPHL-UHFFFAOYSA-N
XLogP0.88
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile (CID 175807792) is 1-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile is N#CC1(CS(=O)(=O)N2CC=CCC2)CC1.
What is the InChIKey of 1-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile?
The InChIKey is KOYABTYVMNVPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c11-8-10(4-5-10)9-15(13,14)12-6-2-1-3-7-12/h1-2H,3-7,9H2.
What are the key properties of 1-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile?
1-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile has a molecular weight of 226.30 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 175807792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).