5-methyl-3-(prop-2-enylamino)thiolane-3-carbonitrile

C9H14N2S — CID 79950963

IUPAC5-methyl-3-(prop-2-enylamino)thiolane-3-carbonitrile
SMILESC=CCNC1(C#N)CSC(C)C1
InChIInChI=1S/C9H14N2S/c1-3-4-11-9(6-10)5-8(2)12-7-9/h3,8,11H,1,4-5,7H2,2H3
InChIKeyACNOBDGDLISNDN-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.55
Rot. Bonds3

About 5-methyl-3-(prop-2-enylamino)thiolane-3-carbonitrile

5-methyl-3-(prop-2-enylamino)thiolane-3-carbonitrile (PubChem CID 79950963) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 5-methyl-3-(prop-2-enylamino)thiolane-3-carbonitrile.

Molecular Properties

Compound Name5-methyl-3-(prop-2-enylamino)thiolane-3-carbonitrile
PubChem CID79950963
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name5-methyl-3-(prop-2-enylamino)thiolane-3-carbonitrile
SMILESC=CCNC1(C#N)CSC(C)C1
InChIInChI=1S/C9H14N2S/c1-3-4-11-9(6-10)5-8(2)12-7-9/h3,8,11H,1,4-5,7H2,2H3
InChIKeyACNOBDGDLISNDN-UHFFFAOYSA-N
XLogP1.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
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 5-methyl-3-(prop-2-enylamino)thiolane-3-carbonitrile?
The IUPAC name of 5-methyl-3-(prop-2-enylamino)thiolane-3-carbonitrile (CID 79950963) is 5-methyl-3-(prop-2-enylamino)thiolane-3-carbonitrile.
What is the SMILES notation for 5-methyl-3-(prop-2-enylamino)thiolane-3-carbonitrile?
The canonical SMILES for 5-methyl-3-(prop-2-enylamino)thiolane-3-carbonitrile is C=CCNC1(C#N)CSC(C)C1.
What is the InChIKey of 5-methyl-3-(prop-2-enylamino)thiolane-3-carbonitrile?
The InChIKey is ACNOBDGDLISNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-3-4-11-9(6-10)5-8(2)12-7-9/h3,8,11H,1,4-5,7H2,2H3.
What are the key properties of 5-methyl-3-(prop-2-enylamino)thiolane-3-carbonitrile?
5-methyl-3-(prop-2-enylamino)thiolane-3-carbonitrile has a molecular weight of 182.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(prop-2-enylamino)thiolane-3-carbonitrile is sourced from PubChem (CID 79950963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).