3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile

C10H16N2O2S — CID 63922865

IUPAC3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile
SMILESN#CC1(NCC2CC2)CCCS(=O)(=O)C1
InChIInChI=1S/C10H16N2O2S/c11-7-10(12-6-9-2-3-9)4-1-5-15(13,14)8-10/h9,12H,1-6,8H2
InChIKeyNYPIBUAPVHGYBC-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.46
Rot. Bonds3

About 3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile

3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile (PubChem CID 63922865) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile.

Molecular Properties

Compound Name3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile
PubChem CID63922865
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile
SMILESN#CC1(NCC2CC2)CCCS(=O)(=O)C1
InChIInChI=1S/C10H16N2O2S/c11-7-10(12-6-9-2-3-9)4-1-5-15(13,14)8-10/h9,12H,1-6,8H2
InChIKeyNYPIBUAPVHGYBC-UHFFFAOYSA-N
XLogP0.46
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile?
The IUPAC name of 3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile (CID 63922865) is 3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile.
What is the SMILES notation for 3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile?
The canonical SMILES for 3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile is N#CC1(NCC2CC2)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile?
The InChIKey is NYPIBUAPVHGYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c11-7-10(12-6-9-2-3-9)4-1-5-15(13,14)8-10/h9,12H,1-6,8H2.
What are the key properties of 3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile?
3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile has a molecular weight of 228.32 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile is sourced from PubChem (CID 63922865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).