2-[methyl(thiolan-3-yl)amino]acetonitrile

C7H12N2S — CID 43296640

IUPAC2-[methyl(thiolan-3-yl)amino]acetonitrile
SMILESCN(CC#N)C1CCSC1
InChIInChI=1S/C7H12N2S/c1-9(4-3-8)7-2-5-10-6-7/h7H,2,4-6H2,1H3
InChIKeyDUEOEUXKPQJWOV-UHFFFAOYSA-N
MW156.25 g/mol
LogP0.95
Rot. Bonds2

About 2-[methyl(thiolan-3-yl)amino]acetonitrile

2-[methyl(thiolan-3-yl)amino]acetonitrile (PubChem CID 43296640) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-[methyl(thiolan-3-yl)amino]acetonitrile.

Molecular Properties

Compound Name2-[methyl(thiolan-3-yl)amino]acetonitrile
PubChem CID43296640
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name2-[methyl(thiolan-3-yl)amino]acetonitrile
SMILESCN(CC#N)C1CCSC1
InChIInChI=1S/C7H12N2S/c1-9(4-3-8)7-2-5-10-6-7/h7H,2,4-6H2,1H3
InChIKeyDUEOEUXKPQJWOV-UHFFFAOYSA-N
XLogP0.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thiolan-3-yl)amino]acetonitrile?
The IUPAC name of 2-[methyl(thiolan-3-yl)amino]acetonitrile (CID 43296640) is 2-[methyl(thiolan-3-yl)amino]acetonitrile.
What is the SMILES notation for 2-[methyl(thiolan-3-yl)amino]acetonitrile?
The canonical SMILES for 2-[methyl(thiolan-3-yl)amino]acetonitrile is CN(CC#N)C1CCSC1.
What is the InChIKey of 2-[methyl(thiolan-3-yl)amino]acetonitrile?
The InChIKey is DUEOEUXKPQJWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-9(4-3-8)7-2-5-10-6-7/h7H,2,4-6H2,1H3.
What are the key properties of 2-[methyl(thiolan-3-yl)amino]acetonitrile?
2-[methyl(thiolan-3-yl)amino]acetonitrile has a molecular weight of 156.25 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(thiolan-3-yl)amino]acetonitrile is sourced from PubChem (CID 43296640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).