methyl 2-[(Z)-2-cyano-3-methylbut-1-enyl]sulfanylacetate

C9H13NO2S — CID 146598280

IUPACmethyl 2-[(Z)-2-cyano-3-methylbut-1-enyl]sulfanylacetate
SMILESCOC(=O)CS/C=C(\C#N)C(C)C
InChIInChI=1S/C9H13NO2S/c1-7(2)8(4-10)5-13-6-9(11)12-3/h5,7H,6H2,1-3H3/b8-5+
InChIKeyRXPOTOCVNIMGHZ-VMPITWQZSA-N
MW199.27 g/mol
LogP1.96
Rot. Bonds4

About methyl 2-[(Z)-2-cyano-3-methylbut-1-enyl]sulfanylacetate

methyl 2-[(Z)-2-cyano-3-methylbut-1-enyl]sulfanylacetate (PubChem CID 146598280) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is methyl 2-[(Z)-2-cyano-3-methylbut-1-enyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(Z)-2-cyano-3-methylbut-1-enyl]sulfanylacetate
PubChem CID146598280
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Namemethyl 2-[(Z)-2-cyano-3-methylbut-1-enyl]sulfanylacetate
SMILESCOC(=O)CS/C=C(\C#N)C(C)C
InChIInChI=1S/C9H13NO2S/c1-7(2)8(4-10)5-13-6-9(11)12-3/h5,7H,6H2,1-3H3/b8-5+
InChIKeyRXPOTOCVNIMGHZ-VMPITWQZSA-N
XLogP1.96
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-2-cyano-3-methylbut-1-enyl]sulfanylacetate?
The IUPAC name of methyl 2-[(Z)-2-cyano-3-methylbut-1-enyl]sulfanylacetate (CID 146598280) is methyl 2-[(Z)-2-cyano-3-methylbut-1-enyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(Z)-2-cyano-3-methylbut-1-enyl]sulfanylacetate?
The canonical SMILES for methyl 2-[(Z)-2-cyano-3-methylbut-1-enyl]sulfanylacetate is COC(=O)CS/C=C(\C#N)C(C)C.
What is the InChIKey of methyl 2-[(Z)-2-cyano-3-methylbut-1-enyl]sulfanylacetate?
The InChIKey is RXPOTOCVNIMGHZ-VMPITWQZSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-7(2)8(4-10)5-13-6-9(11)12-3/h5,7H,6H2,1-3H3/b8-5+.
What are the key properties of methyl 2-[(Z)-2-cyano-3-methylbut-1-enyl]sulfanylacetate?
methyl 2-[(Z)-2-cyano-3-methylbut-1-enyl]sulfanylacetate has a molecular weight of 199.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-2-cyano-3-methylbut-1-enyl]sulfanylacetate is sourced from PubChem (CID 146598280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).