2-(2-prop-2-enylsulfanylethylamino)acetonitrile

C7H12N2S — CID 106427856

IUPAC2-(2-prop-2-enylsulfanylethylamino)acetonitrile
SMILESC=CCSCCNCC#N
InChIInChI=1S/C7H12N2S/c1-2-6-10-7-5-9-4-3-8/h2,9H,1,4-7H2
InChIKeyLPVSIOFCCGTHNV-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.02
Rot. Bonds6

About 2-(2-prop-2-enylsulfanylethylamino)acetonitrile

2-(2-prop-2-enylsulfanylethylamino)acetonitrile (PubChem CID 106427856) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-(2-prop-2-enylsulfanylethylamino)acetonitrile.

Molecular Properties

Compound Name2-(2-prop-2-enylsulfanylethylamino)acetonitrile
PubChem CID106427856
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name2-(2-prop-2-enylsulfanylethylamino)acetonitrile
SMILESC=CCSCCNCC#N
InChIInChI=1S/C7H12N2S/c1-2-6-10-7-5-9-4-3-8/h2,9H,1,4-7H2
InChIKeyLPVSIOFCCGTHNV-UHFFFAOYSA-N
XLogP1.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydro-1,4-thiazepine
CID 58044730
2-fluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106427472
N-(2-ethylsulfanylethyl)prop-2-en-1-amine
CID 62576296
(6Z)-3,4,5,8-tetrahydro-2H-1,4-thiazocine
CID 68602709
3,4,5,8-tetrahydro-2H-1,4-thiazocine
CID 68602710
N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 60685739
2-(2-Prop-2-enylsulfanylethylamino)ethanethiol
CID 101365410
2-prop-2-enylsulfanyl-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 101365412
N'-(2-prop-2-enylsulfanylethyl)propane-1,3-diamine
CID 106425385
N-ethyl-2-prop-2-enylsulfanylethanamine
CID 106425909
N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
CID 106427661
3-(2-Prop-2-enylsulfanylethylamino)propanenitrile
CID 106427867

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enylsulfanylethylamino)acetonitrile?
The IUPAC name of 2-(2-prop-2-enylsulfanylethylamino)acetonitrile (CID 106427856) is 2-(2-prop-2-enylsulfanylethylamino)acetonitrile.
What is the SMILES notation for 2-(2-prop-2-enylsulfanylethylamino)acetonitrile?
The canonical SMILES for 2-(2-prop-2-enylsulfanylethylamino)acetonitrile is C=CCSCCNCC#N.
What is the InChIKey of 2-(2-prop-2-enylsulfanylethylamino)acetonitrile?
The InChIKey is LPVSIOFCCGTHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-2-6-10-7-5-9-4-3-8/h2,9H,1,4-7H2.
What are the key properties of 2-(2-prop-2-enylsulfanylethylamino)acetonitrile?
2-(2-prop-2-enylsulfanylethylamino)acetonitrile has a molecular weight of 156.25 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enylsulfanylethylamino)acetonitrile is sourced from PubChem (CID 106427856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).