(Z)-3-bromo-2-methylsulfanylbut-2-enenitrile

C5H6BrNS — CID 13197962

IUPAC(Z)-3-bromo-2-methylsulfanylbut-2-enenitrile
SMILESCS/C(C#N)=C(/C)Br
InChIInChI=1S/C5H6BrNS/c1-4(6)5(3-7)8-2/h1-2H3/b5-4-
InChIKeyOBCFYAAOMQDRRY-PLNGDYQASA-N
MW192.08 g/mol
LogP2.50
Rot. Bonds1

About (Z)-3-bromo-2-methylsulfanylbut-2-enenitrile

(Z)-3-bromo-2-methylsulfanylbut-2-enenitrile (PubChem CID 13197962) has the molecular formula C5H6BrNS and a molecular weight of 192.08 g/mol. Its IUPAC name is (Z)-3-bromo-2-methylsulfanylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-bromo-2-methylsulfanylbut-2-enenitrile
PubChem CID13197962
Molecular FormulaC5H6BrNS
Molecular Weight192.08 g/mol
Exact Mass190.94
IUPAC Name(Z)-3-bromo-2-methylsulfanylbut-2-enenitrile
SMILESCS/C(C#N)=C(/C)Br
InChIInChI=1S/C5H6BrNS/c1-4(6)5(3-7)8-2/h1-2H3/b5-4-
InChIKeyOBCFYAAOMQDRRY-PLNGDYQASA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.08
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate
CID 71410896
2-cyano-3-methylsulfanylbut-2-enoic acid
CID 154271821
CID 89121672
CID 89121672
methyl 1-cyano-N-hydroxymethanimidothioate
CID 88821258
(2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile
CID 2777066
2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile
CID 123431574
(2Z)-2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile
CID 144648833
2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168610854
(E)-2,3-dimethylbut-2-enedinitrile;ethane
CID 145022966
[1-cyano-2,2-bis(methylsulfanyl)ethenyl] acetate
CID 14471276
2-(1-bromoethylidene)-4-methylhex-3-enenitrile
CID 123297642
methyl (1E)-1-cyano-N-[[(E)-[cyano(methylsulfanyl)methylidene]amino]methyl]methanimidothioate
CID 91873060

Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-2-methylsulfanylbut-2-enenitrile?
The IUPAC name of (Z)-3-bromo-2-methylsulfanylbut-2-enenitrile (CID 13197962) is (Z)-3-bromo-2-methylsulfanylbut-2-enenitrile.
What is the SMILES notation for (Z)-3-bromo-2-methylsulfanylbut-2-enenitrile?
The canonical SMILES for (Z)-3-bromo-2-methylsulfanylbut-2-enenitrile is CS/C(C#N)=C(/C)Br.
What is the InChIKey of (Z)-3-bromo-2-methylsulfanylbut-2-enenitrile?
The InChIKey is OBCFYAAOMQDRRY-PLNGDYQASA-N. The full InChI is InChI=1S/C5H6BrNS/c1-4(6)5(3-7)8-2/h1-2H3/b5-4-.
What are the key properties of (Z)-3-bromo-2-methylsulfanylbut-2-enenitrile?
(Z)-3-bromo-2-methylsulfanylbut-2-enenitrile has a molecular weight of 192.08 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bromo-2-methylsulfanylbut-2-enenitrile is sourced from PubChem (CID 13197962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).