ethyl (E)-4-ethoxycarbothioylsulfanylbut-2-enoate

C9H14O3S2 — CID 13402520

IUPACethyl (E)-4-ethoxycarbothioylsulfanylbut-2-enoate
SMILESCCOC(=O)/C=C/CSC(=S)OCC
InChIInChI=1S/C9H14O3S2/c1-3-11-8(10)6-5-7-14-9(13)12-4-2/h5-6H,3-4,7H2,1-2H3/b6-5+
InChIKeyCNWOFNMJPXRNPU-AATRIKPKSA-N
MW234.34 g/mol
LogP2.16
Rot. Bonds5

About ethyl (E)-4-ethoxycarbothioylsulfanylbut-2-enoate

ethyl (E)-4-ethoxycarbothioylsulfanylbut-2-enoate (PubChem CID 13402520) has the molecular formula C9H14O3S2 and a molecular weight of 234.34 g/mol. Its IUPAC name is ethyl (E)-4-ethoxycarbothioylsulfanylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-ethoxycarbothioylsulfanylbut-2-enoate
PubChem CID13402520
Molecular FormulaC9H14O3S2
Molecular Weight234.34 g/mol
Exact Mass234.04
IUPAC Nameethyl (E)-4-ethoxycarbothioylsulfanylbut-2-enoate
SMILESCCOC(=O)/C=C/CSC(=S)OCC
InChIInChI=1S/C9H14O3S2/c1-3-11-8(10)6-5-7-14-9(13)12-4-2/h5-6H,3-4,7H2,1-2H3/b6-5+
InChIKeyCNWOFNMJPXRNPU-AATRIKPKSA-N
XLogP2.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-methylsulfanylbut-2-enoate
CID 12349903
methyl (2E,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate
CID 101417343
Methyl 9-methylsulfanyldeca-2,8-dien-4,6-diynoate
CID 162997947
ethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate
CID 73427396
ethyl (E)-4-ethylsulfanyl-4-oxobut-2-enoate
CID 13198664
Ethyl 4-sulfanylbut-2-enoate
CID 73180768
ethyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate
CID 73427313
Ethyl trans-4-mercaptobutenoate
CID 13329742
methyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate
CID 15273181
(E)-(4-Methoxy-4-oxobut-2-en-1-yl)dimethylsulfonium bromide
CID 24866910
[(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium
CID 24866911
Ethyl 3-(butylsulfanyl)but-2-enoate
CID 71366003

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-ethoxycarbothioylsulfanylbut-2-enoate?
The IUPAC name of ethyl (E)-4-ethoxycarbothioylsulfanylbut-2-enoate (CID 13402520) is ethyl (E)-4-ethoxycarbothioylsulfanylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-ethoxycarbothioylsulfanylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-ethoxycarbothioylsulfanylbut-2-enoate is CCOC(=O)/C=C/CSC(=S)OCC.
What is the InChIKey of ethyl (E)-4-ethoxycarbothioylsulfanylbut-2-enoate?
The InChIKey is CNWOFNMJPXRNPU-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14O3S2/c1-3-11-8(10)6-5-7-14-9(13)12-4-2/h5-6H,3-4,7H2,1-2H3/b6-5+.
What are the key properties of ethyl (E)-4-ethoxycarbothioylsulfanylbut-2-enoate?
ethyl (E)-4-ethoxycarbothioylsulfanylbut-2-enoate has a molecular weight of 234.34 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-ethoxycarbothioylsulfanylbut-2-enoate is sourced from PubChem (CID 13402520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).