methyl 2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate

C10H9NO2S2 — CID 2740390

IUPACmethyl 2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccc(SC)s1
InChIInChI=1S/C10H9NO2S2/c1-13-10(12)7(6-11)5-8-3-4-9(14-2)15-8/h3-5H,1-2H3
InChIKeyGKCBCFGGTDEPAP-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.55
Rot. Bonds3

About methyl 2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate

methyl 2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate (PubChem CID 2740390) has the molecular formula C10H9NO2S2 and a molecular weight of 239.32 g/mol. Its IUPAC name is methyl 2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate
PubChem CID2740390
Molecular FormulaC10H9NO2S2
Molecular Weight239.32 g/mol
Exact Mass239.01
IUPAC Namemethyl 2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccc(SC)s1
InChIInChI=1S/C10H9NO2S2/c1-13-10(12)7(6-11)5-8-3-4-9(14-2)15-8/h3-5H,1-2H3
InChIKeyGKCBCFGGTDEPAP-UHFFFAOYSA-N
XLogP2.55
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

Ethyl (2E)-2-cyano-3-(2-thienyl)-2-propenoate
CID 696310
Methyl 3-(2-thienyl)acrylate
CID 5709013
2-Propenoic acid, 2-cyano-3-(3-thienyl)-, ethyl ester, (2E)-
CID 2732419
Methyl 2-cyano-3-(2,5-dimethyl-3-thienyl)acrylate
CID 714589
Ethyl 2-cyano-3-(5-ethyl-2-thienyl)acrylate
CID 678514
ethyl (E)-2-cyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enoate
CID 5703201
methylethyl (2Z)-2-cyano-3-(2-thienyl)prop-2-enoate
CID 1722669
methyl (E)-2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate
CID 5703352
ethyl (2E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enoate
CID 708138
2-Cyano-3-(thien-2-yl)acrylic acid
CID 710413
ethyl (Z)-2-cyano-3-thiophen-2-ylprop-2-enoate
CID 5356198
2-Cyano-3-thiophen-3-YL-acrylic acid ethyl ester
CID 5702424

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate?
The IUPAC name of methyl 2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate (CID 2740390) is methyl 2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for methyl 2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate is COC(=O)C(C#N)=Cc1ccc(SC)s1.
What is the InChIKey of methyl 2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate?
The InChIKey is GKCBCFGGTDEPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S2/c1-13-10(12)7(6-11)5-8-3-4-9(14-2)15-8/h3-5H,1-2H3.
What are the key properties of methyl 2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate?
methyl 2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate has a molecular weight of 239.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 2740390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).