S-ethyl (E)-2-cyano-3-(methylamino)but-2-enethioate

C8H12N2OS — CID 18918107

IUPACS-ethyl (E)-2-cyano-3-(methylamino)but-2-enethioate
SMILESCCSC(=O)/C(C#N)=C(\C)NC
InChIInChI=1S/C8H12N2OS/c1-4-12-8(11)7(5-9)6(2)10-3/h10H,4H2,1-3H3/b7-6+
InChIKeyOAXZBWQMKFCJJB-VOTSOKGWSA-N
MW184.26 g/mol
LogP1.28
Rot. Bonds3

About S-ethyl (E)-2-cyano-3-(methylamino)but-2-enethioate

S-ethyl (E)-2-cyano-3-(methylamino)but-2-enethioate (PubChem CID 18918107) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is S-ethyl (E)-2-cyano-3-(methylamino)but-2-enethioate.

Molecular Properties

Compound NameS-ethyl (E)-2-cyano-3-(methylamino)but-2-enethioate
PubChem CID18918107
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC NameS-ethyl (E)-2-cyano-3-(methylamino)but-2-enethioate
SMILESCCSC(=O)/C(C#N)=C(\C)NC
InChIInChI=1S/C8H12N2OS/c1-4-12-8(11)7(5-9)6(2)10-3/h10H,4H2,1-3H3/b7-6+
InChIKeyOAXZBWQMKFCJJB-VOTSOKGWSA-N
XLogP1.28
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[bis(ethylsulfanyl)methylidene]-3-oxobutanenitrile
CID 53260993
2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid
CID 172763710
(Z)-3-ethylsulfanyl-N-methylbut-2-en-2-amine
CID 144564528
(E)-2-cyano-3-propylsulfanyl-3-sulfanylprop-2-enamide
CID 6199656
ethyl N-(methylcarbamoyloxy)ethanimidothioate
CID 29861
S-prop-2-enyl 3-[(3-chlorophenyl)methylamino]-2-cyanobut-2-enethioate
CID 173441086
(E)-3-(methylamino)-2-thiocyanatobut-2-enoic acid
CID 175067318
S-ethyl 3-oxobutanethioate
CID 538325
S-methyl 3-[1-(4-chlorophenyl)propylamino]-2-cyanobut-2-enethioate
CID 173441115
2-[bis(ethylsulfanyl)methylidene]-3-hydroxy-N-methylbutanamide
CID 53260206
S-ethyl 2-hydroxyethanethioate
CID 57098490
methyl (Z)-2-cyano-3-(dimethylamino)-3-(methylamino)prop-2-enoate
CID 12510909

Frequently Asked Questions

What is the IUPAC name of S-ethyl (E)-2-cyano-3-(methylamino)but-2-enethioate?
The IUPAC name of S-ethyl (E)-2-cyano-3-(methylamino)but-2-enethioate (CID 18918107) is S-ethyl (E)-2-cyano-3-(methylamino)but-2-enethioate.
What is the SMILES notation for S-ethyl (E)-2-cyano-3-(methylamino)but-2-enethioate?
The canonical SMILES for S-ethyl (E)-2-cyano-3-(methylamino)but-2-enethioate is CCSC(=O)/C(C#N)=C(\C)NC.
What is the InChIKey of S-ethyl (E)-2-cyano-3-(methylamino)but-2-enethioate?
The InChIKey is OAXZBWQMKFCJJB-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-4-12-8(11)7(5-9)6(2)10-3/h10H,4H2,1-3H3/b7-6+.
What are the key properties of S-ethyl (E)-2-cyano-3-(methylamino)but-2-enethioate?
S-ethyl (E)-2-cyano-3-(methylamino)but-2-enethioate has a molecular weight of 184.26 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (E)-2-cyano-3-(methylamino)but-2-enethioate is sourced from PubChem (CID 18918107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).