3-(thietan-3-ylamino)butanenitrile

C7H12N2S — CID 126994404

IUPAC3-(thietan-3-ylamino)butanenitrile
SMILESCC(CC#N)NC1CSC1
InChIInChI=1S/C7H12N2S/c1-6(2-3-8)9-7-4-10-5-7/h6-7,9H,2,4-5H2,1H3
InChIKeyWCRNZCWLNANPOJ-UHFFFAOYSA-N
MW156.25 g/mol
LogP0.99
Rot. Bonds3

About 3-(thietan-3-ylamino)butanenitrile

3-(thietan-3-ylamino)butanenitrile (PubChem CID 126994404) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 3-(thietan-3-ylamino)butanenitrile.

Molecular Properties

Compound Name3-(thietan-3-ylamino)butanenitrile
PubChem CID126994404
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name3-(thietan-3-ylamino)butanenitrile
SMILESCC(CC#N)NC1CSC1
InChIInChI=1S/C7H12N2S/c1-6(2-3-8)9-7-4-10-5-7/h6-7,9H,2,4-5H2,1H3
InChIKeyWCRNZCWLNANPOJ-UHFFFAOYSA-N
XLogP0.99
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(thietan-3-ylamino)butanenitrile?
The IUPAC name of 3-(thietan-3-ylamino)butanenitrile (CID 126994404) is 3-(thietan-3-ylamino)butanenitrile.
What is the SMILES notation for 3-(thietan-3-ylamino)butanenitrile?
The canonical SMILES for 3-(thietan-3-ylamino)butanenitrile is CC(CC#N)NC1CSC1.
What is the InChIKey of 3-(thietan-3-ylamino)butanenitrile?
The InChIKey is WCRNZCWLNANPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-6(2-3-8)9-7-4-10-5-7/h6-7,9H,2,4-5H2,1H3.
What are the key properties of 3-(thietan-3-ylamino)butanenitrile?
3-(thietan-3-ylamino)butanenitrile has a molecular weight of 156.25 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thietan-3-ylamino)butanenitrile is sourced from PubChem (CID 126994404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).