3-(cyclopropylmethylamino)-5-methylthiolane-3-carbonitrile

C10H16N2S — CID 79950235

IUPAC3-(cyclopropylmethylamino)-5-methylthiolane-3-carbonitrile
SMILESCC1CC(C#N)(NCC2CC2)CS1
InChIInChI=1S/C10H16N2S/c1-8-4-10(6-11,7-13-8)12-5-9-2-3-9/h8-9,12H,2-5,7H2,1H3
InChIKeyOOJXEEMISXAJIY-UHFFFAOYSA-N
MW196.32 g/mol
LogP1.77
Rot. Bonds3

About 3-(cyclopropylmethylamino)-5-methylthiolane-3-carbonitrile

3-(cyclopropylmethylamino)-5-methylthiolane-3-carbonitrile (PubChem CID 79950235) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 3-(cyclopropylmethylamino)-5-methylthiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(cyclopropylmethylamino)-5-methylthiolane-3-carbonitrile
PubChem CID79950235
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name3-(cyclopropylmethylamino)-5-methylthiolane-3-carbonitrile
SMILESCC1CC(C#N)(NCC2CC2)CS1
InChIInChI=1S/C10H16N2S/c1-8-4-10(6-11,7-13-8)12-5-9-2-3-9/h8-9,12H,2-5,7H2,1H3
InChIKeyOOJXEEMISXAJIY-UHFFFAOYSA-N
XLogP1.77
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylamino)-5-methylthiolane-3-carbonitrile?
The IUPAC name of 3-(cyclopropylmethylamino)-5-methylthiolane-3-carbonitrile (CID 79950235) is 3-(cyclopropylmethylamino)-5-methylthiolane-3-carbonitrile.
What is the SMILES notation for 3-(cyclopropylmethylamino)-5-methylthiolane-3-carbonitrile?
The canonical SMILES for 3-(cyclopropylmethylamino)-5-methylthiolane-3-carbonitrile is CC1CC(C#N)(NCC2CC2)CS1.
What is the InChIKey of 3-(cyclopropylmethylamino)-5-methylthiolane-3-carbonitrile?
The InChIKey is OOJXEEMISXAJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c1-8-4-10(6-11,7-13-8)12-5-9-2-3-9/h8-9,12H,2-5,7H2,1H3.
What are the key properties of 3-(cyclopropylmethylamino)-5-methylthiolane-3-carbonitrile?
3-(cyclopropylmethylamino)-5-methylthiolane-3-carbonitrile has a molecular weight of 196.32 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylamino)-5-methylthiolane-3-carbonitrile is sourced from PubChem (CID 79950235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).