ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate

C10H15NO2S — CID 71429427

IUPACethyl 3-butylsulfanyl-2-cyanoprop-2-enoate
SMILESCCCCSC=C(C#N)C(=O)OCC
InChIInChI=1S/C10H15NO2S/c1-3-5-6-14-8-9(7-11)10(12)13-4-2/h8H,3-6H2,1-2H3
InChIKeyYIODETMVRCZYBA-UHFFFAOYSA-N
MW213.30 g/mol
LogP2.49
Rot. Bonds6

About ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate

ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate (PubChem CID 71429427) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-butylsulfanyl-2-cyanoprop-2-enoate
PubChem CID71429427
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Nameethyl 3-butylsulfanyl-2-cyanoprop-2-enoate
SMILESCCCCSC=C(C#N)C(=O)OCC
InChIInChI=1S/C10H15NO2S/c1-3-5-6-14-8-9(7-11)10(12)13-4-2/h8H,3-6H2,1-2H3
InChIKeyYIODETMVRCZYBA-UHFFFAOYSA-N
XLogP2.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-butylsulfanyl-2-cyanoprop-2-enoate
CID 88722486
ethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate
CID 58713892
ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate
CID 6081239
ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 146177722
diethyl 2-cyano-4-methylidenepent-2-enedioate
CID 123187028
ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate
CID 5285263
ethyl (Z)-2-cyano-3-[3-[ethyl(methyl)amino]-3-oxoprop-1-en-2-yl]sulfanylprop-2-enoate
CID 143042387
ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate
CID 88900526
ethyl (E)-2-cyano-3-nitroprop-2-enoate
CID 21234990
ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate
CID 5383980
ethyl 2-cyano-3-(hydrazinylmethylideneamino)prop-2-enoate
CID 71393065
ethyl 2-cyano-6-sulfanylnonadec-2-enoate
CID 57138191

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate (CID 71429427) is ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate is CCCCSC=C(C#N)C(=O)OCC.
What is the InChIKey of ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate?
The InChIKey is YIODETMVRCZYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-3-5-6-14-8-9(7-11)10(12)13-4-2/h8H,3-6H2,1-2H3.
What are the key properties of ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate?
ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate has a molecular weight of 213.30 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate is sourced from PubChem (CID 71429427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).