ethyl 4-sulfanylbut-2-enoate

C6H10O2S — CID 73180768

IUPACethyl 4-sulfanylbut-2-enoate
SMILESCCOC(=O)C=CCS
InChIInChI=1S/C6H10O2S/c1-2-8-6(7)4-3-5-9/h3-4,9H,2,5H2,1H3
InChIKeyKCTUZVOCEAGBBQ-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.04
Rot. Bonds3

About ethyl 4-sulfanylbut-2-enoate

ethyl 4-sulfanylbut-2-enoate (PubChem CID 73180768) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is ethyl 4-sulfanylbut-2-enoate.

Molecular Properties

Compound Nameethyl 4-sulfanylbut-2-enoate
PubChem CID73180768
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Nameethyl 4-sulfanylbut-2-enoate
SMILESCCOC(=O)C=CCS
InChIInChI=1S/C6H10O2S/c1-2-8-6(7)4-3-5-9/h3-4,9H,2,5H2,1H3
InChIKeyKCTUZVOCEAGBBQ-UHFFFAOYSA-N
XLogP1.04
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-Butenoic acid, ethyl ester
CID 12191
Ethyl trans-crotonate
CID 429065
Propyl crotonate
CID 5365824
2-Propen-1-yl 2-butenoate
CID 227240
cis-Ethyl crotonate
CID 5354263
Ethyl 3-(methylthio)-2-propenoate, (2E)-
CID 5369325
Ethyl 3-(methylthio)-2-propenoate, (2Z)-
CID 5369326
Allyl crotonate
CID 5354763
Ethyl 3-methylsulfanylprop-2-enoate
CID 518791
Propyl but-2-enoate
CID 66311
methyl (E)-4-methylsulfanylbut-2-enoate
CID 12349903
prop-2-enyl (Z)-but-2-enoate
CID 92337821

Frequently Asked Questions

What is the IUPAC name of ethyl 4-sulfanylbut-2-enoate?
The IUPAC name of ethyl 4-sulfanylbut-2-enoate (CID 73180768) is ethyl 4-sulfanylbut-2-enoate.
What is the SMILES notation for ethyl 4-sulfanylbut-2-enoate?
The canonical SMILES for ethyl 4-sulfanylbut-2-enoate is CCOC(=O)C=CCS.
What is the InChIKey of ethyl 4-sulfanylbut-2-enoate?
The InChIKey is KCTUZVOCEAGBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-2-8-6(7)4-3-5-9/h3-4,9H,2,5H2,1H3.
What are the key properties of ethyl 4-sulfanylbut-2-enoate?
ethyl 4-sulfanylbut-2-enoate has a molecular weight of 146.21 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-sulfanylbut-2-enoate is sourced from PubChem (CID 73180768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).