1-cyclopropylimino-1-oxothiane-4-carbonitrile

C9H14N2OS — CID 142398400

IUPAC1-cyclopropylimino-1-oxothiane-4-carbonitrile
SMILESN#CC1CCS(=O)(=NC2CC2)CC1
InChIInChI=1S/C9H14N2OS/c10-7-8-3-5-13(12,6-4-8)11-9-1-2-9/h8-9H,1-6H2
InChIKeyQBUXUPFQQMJUMS-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.55
Rot. Bonds1

About 1-cyclopropylimino-1-oxothiane-4-carbonitrile

1-cyclopropylimino-1-oxothiane-4-carbonitrile (PubChem CID 142398400) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-cyclopropylimino-1-oxothiane-4-carbonitrile.

Molecular Properties

Compound Name1-cyclopropylimino-1-oxothiane-4-carbonitrile
PubChem CID142398400
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name1-cyclopropylimino-1-oxothiane-4-carbonitrile
SMILESN#CC1CCS(=O)(=NC2CC2)CC1
InChIInChI=1S/C9H14N2OS/c10-7-8-3-5-13(12,6-4-8)11-9-1-2-9/h8-9H,1-6H2
InChIKeyQBUXUPFQQMJUMS-UHFFFAOYSA-N
XLogP1.55
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylimino-1-oxothiane-4-carbonitrile?
The IUPAC name of 1-cyclopropylimino-1-oxothiane-4-carbonitrile (CID 142398400) is 1-cyclopropylimino-1-oxothiane-4-carbonitrile.
What is the SMILES notation for 1-cyclopropylimino-1-oxothiane-4-carbonitrile?
The canonical SMILES for 1-cyclopropylimino-1-oxothiane-4-carbonitrile is N#CC1CCS(=O)(=NC2CC2)CC1.
What is the InChIKey of 1-cyclopropylimino-1-oxothiane-4-carbonitrile?
The InChIKey is QBUXUPFQQMJUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c10-7-8-3-5-13(12,6-4-8)11-9-1-2-9/h8-9H,1-6H2.
What are the key properties of 1-cyclopropylimino-1-oxothiane-4-carbonitrile?
1-cyclopropylimino-1-oxothiane-4-carbonitrile has a molecular weight of 198.29 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylimino-1-oxothiane-4-carbonitrile is sourced from PubChem (CID 142398400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).