(Z)-2-(sulfanylmethyl)but-2-enenitrile

C5H7NS — CID 126728180

IUPAC(Z)-2-(sulfanylmethyl)but-2-enenitrile
SMILESC/C=C(/C#N)CS
InChIInChI=1S/C5H7NS/c1-2-5(3-6)4-7/h2,7H,4H2,1H3/b5-2-
InChIKeyINYXPYGAQWKYRI-DJWKRKHSSA-N
MW113.18 g/mol
LogP1.39
Rot. Bonds1

About (Z)-2-(sulfanylmethyl)but-2-enenitrile

(Z)-2-(sulfanylmethyl)but-2-enenitrile (PubChem CID 126728180) has the molecular formula C5H7NS and a molecular weight of 113.18 g/mol. Its IUPAC name is (Z)-2-(sulfanylmethyl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(sulfanylmethyl)but-2-enenitrile
PubChem CID126728180
Molecular FormulaC5H7NS
Molecular Weight113.18 g/mol
Exact Mass113.03
IUPAC Name(Z)-2-(sulfanylmethyl)but-2-enenitrile
SMILESC/C=C(/C#N)CS
InChIInChI=1S/C5H7NS/c1-2-5(3-6)4-7/h2,7H,4H2,1H3/b5-2-
InChIKeyINYXPYGAQWKYRI-DJWKRKHSSA-N
XLogP1.39
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.18
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-cyanopent-3-enoyl chloride
CID 141466251
(E)-2-[[di(propan-2-yl)amino]methyl]but-2-enenitrile
CID 10631235
2-[2-(methoxymethoxy)ethyl]but-2-enenitrile
CID 73183493
(E)-2-ethylpent-2-enenitrile
CID 5358335
(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienenitrile
CID 146551316
(2E,4E)-2-ethyl-4-sulfanylhepta-2,4-dienenitrile
CID 155323428
(2E)-2-(aminomethylidene)pentanenitrile
CID 12751988
(E)-2-(benzylsulfanylmethyl)but-2-enenitrile
CID 10512362
3-amino-2-(aminomethyl)prop-2-enenitrile
CID 140565404
(E)-3-amino-2-(hydroxymethyl)prop-2-enenitrile
CID 55290435
ethane;(2E)-2-(phosphanylmethylidene)pentanenitrile
CID 144712712
2-(ethoxymethylidene)butanenitrile
CID 54138132

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(sulfanylmethyl)but-2-enenitrile?
The IUPAC name of (Z)-2-(sulfanylmethyl)but-2-enenitrile (CID 126728180) is (Z)-2-(sulfanylmethyl)but-2-enenitrile.
What is the SMILES notation for (Z)-2-(sulfanylmethyl)but-2-enenitrile?
The canonical SMILES for (Z)-2-(sulfanylmethyl)but-2-enenitrile is C/C=C(/C#N)CS.
What is the InChIKey of (Z)-2-(sulfanylmethyl)but-2-enenitrile?
The InChIKey is INYXPYGAQWKYRI-DJWKRKHSSA-N. The full InChI is InChI=1S/C5H7NS/c1-2-5(3-6)4-7/h2,7H,4H2,1H3/b5-2-.
What are the key properties of (Z)-2-(sulfanylmethyl)but-2-enenitrile?
(Z)-2-(sulfanylmethyl)but-2-enenitrile has a molecular weight of 113.18 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(sulfanylmethyl)but-2-enenitrile is sourced from PubChem (CID 126728180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).