3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile

C9H13NO2S — CID 130514346

IUPAC3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(CC2CC2)CCS(=O)(=O)C1
InChIInChI=1S/C9H13NO2S/c10-6-9(5-8-1-2-8)3-4-13(11,12)7-9/h8H,1-5,7H2
InChIKeyJWJQVMXCRDDMGO-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.11
Rot. Bonds2

About 3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile

3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile (PubChem CID 130514346) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile
PubChem CID130514346
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(CC2CC2)CCS(=O)(=O)C1
InChIInChI=1S/C9H13NO2S/c10-6-9(5-8-1-2-8)3-4-13(11,12)7-9/h8H,1-5,7H2
InChIKeyJWJQVMXCRDDMGO-UHFFFAOYSA-N
XLogP1.11
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile (CID 130514346) is 3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile is N#CC1(CC2CC2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is JWJQVMXCRDDMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c10-6-9(5-8-1-2-8)3-4-13(11,12)7-9/h8H,1-5,7H2.
What are the key properties of 3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile?
3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 199.27 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 130514346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).