[1-cyano-2,2-bis(methylsulfanyl)ethenyl] acetate

C7H9NO2S2 — CID 14471276

IUPAC[1-cyano-2,2-bis(methylsulfanyl)ethenyl] acetate
SMILESCSC(SC)=C(C#N)OC(C)=O
InChIInChI=1S/C7H9NO2S2/c1-5(9)10-6(4-8)7(11-2)12-3/h1-3H3
InChIKeyUHHSKVMZXYGMOA-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.97
Rot. Bonds3

About [1-cyano-2,2-bis(methylsulfanyl)ethenyl] acetate

[1-cyano-2,2-bis(methylsulfanyl)ethenyl] acetate (PubChem CID 14471276) has the molecular formula C7H9NO2S2 and a molecular weight of 203.29 g/mol. Its IUPAC name is [1-cyano-2,2-bis(methylsulfanyl)ethenyl] acetate.

Molecular Properties

Compound Name[1-cyano-2,2-bis(methylsulfanyl)ethenyl] acetate
PubChem CID14471276
Molecular FormulaC7H9NO2S2
Molecular Weight203.29 g/mol
Exact Mass203.01
IUPAC Name[1-cyano-2,2-bis(methylsulfanyl)ethenyl] acetate
SMILESCSC(SC)=C(C#N)OC(C)=O
InChIInChI=1S/C7H9NO2S2/c1-5(9)10-6(4-8)7(11-2)12-3/h1-3H3
InChIKeyUHHSKVMZXYGMOA-UHFFFAOYSA-N
XLogP1.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

acetyl acetate;zinc;dihydrate
CID 174593639
methylsulfanylcarbonyl methylsulfanylformate
CID 175457935
dimagnesium;acetyl acetate;hydride;tetrahydrate
CID 174549676
tert-butyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
CID 53253389
acetyl acetate;hydrochloride
CID 87138027
acetyl acetate;chromium(2+)
CID 19978523
CID 160689228
CID 160689228
1-cyanoprop-1-en-2-yl acetate
CID 71379266
CID 89121672
CID 89121672
2-cyano-3-methylsulfanylbut-2-enoic acid
CID 154271821
2-(2,4-dichlorophenoxy)-3,3-bis(methylsulfanyl)prop-2-enenitrile
CID 71348334
(2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile
CID 2777066

Frequently Asked Questions

What is the IUPAC name of [1-cyano-2,2-bis(methylsulfanyl)ethenyl] acetate?
The IUPAC name of [1-cyano-2,2-bis(methylsulfanyl)ethenyl] acetate (CID 14471276) is [1-cyano-2,2-bis(methylsulfanyl)ethenyl] acetate.
What is the SMILES notation for [1-cyano-2,2-bis(methylsulfanyl)ethenyl] acetate?
The canonical SMILES for [1-cyano-2,2-bis(methylsulfanyl)ethenyl] acetate is CSC(SC)=C(C#N)OC(C)=O.
What is the InChIKey of [1-cyano-2,2-bis(methylsulfanyl)ethenyl] acetate?
The InChIKey is UHHSKVMZXYGMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S2/c1-5(9)10-6(4-8)7(11-2)12-3/h1-3H3.
What are the key properties of [1-cyano-2,2-bis(methylsulfanyl)ethenyl] acetate?
[1-cyano-2,2-bis(methylsulfanyl)ethenyl] acetate has a molecular weight of 203.29 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyano-2,2-bis(methylsulfanyl)ethenyl] acetate is sourced from PubChem (CID 14471276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).