1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile

C9H12N2O2S — CID 63923459

IUPAC1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile
SMILESC#CCNC1(C#N)CCCS(=O)(=O)C1
InChIInChI=1S/C9H12N2O2S/c1-2-5-11-9(7-10)4-3-6-14(12,13)8-9/h1,11H,3-6,8H2
InChIKeyBBRIYOVMEXSSTF-UHFFFAOYSA-N
MW212.27 g/mol
LogP-0.32
Rot. Bonds2

About 1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile

1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile (PubChem CID 63923459) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile.

Molecular Properties

Compound Name1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile
PubChem CID63923459
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile
SMILESC#CCNC1(C#N)CCCS(=O)(=O)C1
InChIInChI=1S/C9H12N2O2S/c1-2-5-11-9(7-10)4-3-6-14(12,13)8-9/h1,11H,3-6,8H2
InChIKeyBBRIYOVMEXSSTF-UHFFFAOYSA-N
XLogP-0.32
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile
CID 63922865
8-(prop-2-ynylamino)spiro[4.5]decane-8-carbonitrile
CID 114818336
3-(3-hydroxypropylamino)-1,1-dioxothiolane-3-carbonitrile
CID 63166471
3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile
CID 63922864
3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile
CID 63922863
1-ethyl-4-(prop-2-ynylamino)azepane-4-carbonitrile
CID 65076196
methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate
CID 63166569
3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile
CID 63923259
1-propan-2-yl-3-(prop-2-ynylamino)pyrrolidine-3-carbonitrile
CID 62355102
1-(methylamino)cyclopentane-1-carbonitrile
CID 12945445
1-(tert-butylamino)cyclopentane-1-carbonitrile
CID 20825324
tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate
CID 79308050

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile?
The IUPAC name of 1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile (CID 63923459) is 1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile.
What is the SMILES notation for 1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile?
The canonical SMILES for 1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile is C#CCNC1(C#N)CCCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile?
The InChIKey is BBRIYOVMEXSSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-2-5-11-9(7-10)4-3-6-14(12,13)8-9/h1,11H,3-6,8H2.
What are the key properties of 1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile?
1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile has a molecular weight of 212.27 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile is sourced from PubChem (CID 63923459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).