methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate

C10H9NO2S — CID 6159587

IUPACmethyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccsc1C
InChIInChI=1S/C10H9NO2S/c1-7-8(3-4-14-7)5-9(6-11)10(12)13-2/h3-5H,1-2H3/b9-5+
InChIKeyOHSLTUUJQUENBA-WEVVVXLNSA-N
MW207.25 g/mol
LogP2.14
Rot. Bonds2

About methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate

methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate (PubChem CID 6159587) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
PubChem CID6159587
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Namemethyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccsc1C
InChIInChI=1S/C10H9NO2S/c1-7-8(3-4-14-7)5-9(6-11)10(12)13-2/h3-5H,1-2H3/b9-5+
InChIKeyOHSLTUUJQUENBA-WEVVVXLNSA-N
XLogP2.14
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate (CID 6159587) is methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate is COC(=O)/C(C#N)=C/c1ccsc1C.
What is the InChIKey of methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate?
The InChIKey is OHSLTUUJQUENBA-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-7-8(3-4-14-7)5-9(6-11)10(12)13-2/h3-5H,1-2H3/b9-5+.
What are the key properties of methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate?
methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate has a molecular weight of 207.25 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate is sourced from PubChem (CID 6159587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).