ethenyl (2Z)-2-methylsulfanylpenta-2,4-dienoate

C8H10O2S — CID 156846359

IUPACethenyl (2Z)-2-methylsulfanylpenta-2,4-dienoate
SMILESC=C/C=C(\SC)C(=O)OC=C
InChIInChI=1S/C8H10O2S/c1-4-6-7(11-3)8(9)10-5-2/h4-6H,1-2H2,3H3/b7-6-
InChIKeyWAQSQIHUIAQAIC-SREVYHEPSA-N
MW170.23 g/mol
LogP2.11
Rot. Bonds4

About ethenyl (2Z)-2-methylsulfanylpenta-2,4-dienoate

ethenyl (2Z)-2-methylsulfanylpenta-2,4-dienoate (PubChem CID 156846359) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is ethenyl (2Z)-2-methylsulfanylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethenyl (2Z)-2-methylsulfanylpenta-2,4-dienoate
PubChem CID156846359
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Nameethenyl (2Z)-2-methylsulfanylpenta-2,4-dienoate
SMILESC=C/C=C(\SC)C(=O)OC=C
InChIInChI=1S/C8H10O2S/c1-4-6-7(11-3)8(9)10-5-2/h4-6H,1-2H2,3H3/b7-6-
InChIKeyWAQSQIHUIAQAIC-SREVYHEPSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-methylsulfanylbut-2-enoate
CID 12349903
Sorbic acid vinyl ester
CID 5368936
Bohlmann K4211
CID 5458644
Methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate
CID 86006055
methyl (2Z,4E)-5-methylsulfanyldeca-2,4-dien-6,8-diynoate
CID 92339750
6-(4-Methylsulfanylpenta-1,2,3-trienyl)pyran-2-one
CID 101415107
methyl (2E,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate
CID 101417343
methyl (2E,4Z)-4-methylsulfanyldeca-2,4-dien-6,8-diynoate
CID 101417344
methyl (2E,6Z)-7-methylsulfanyldeca-2,6-dien-4,8-diynoate
CID 101417345
Methyl 9-methylsulfanyldeca-2,6,7,8-tetraen-4-ynoate
CID 162854098
Methyl 7-methylsulfanyldeca-2,6-dien-4,8-diynoate
CID 162924813
Methyl 9-methylsulfanyldeca-2,8-dien-4,6-diynoate
CID 162997947

Frequently Asked Questions

What is the IUPAC name of ethenyl (2Z)-2-methylsulfanylpenta-2,4-dienoate?
The IUPAC name of ethenyl (2Z)-2-methylsulfanylpenta-2,4-dienoate (CID 156846359) is ethenyl (2Z)-2-methylsulfanylpenta-2,4-dienoate.
What is the SMILES notation for ethenyl (2Z)-2-methylsulfanylpenta-2,4-dienoate?
The canonical SMILES for ethenyl (2Z)-2-methylsulfanylpenta-2,4-dienoate is C=C/C=C(\SC)C(=O)OC=C.
What is the InChIKey of ethenyl (2Z)-2-methylsulfanylpenta-2,4-dienoate?
The InChIKey is WAQSQIHUIAQAIC-SREVYHEPSA-N. The full InChI is InChI=1S/C8H10O2S/c1-4-6-7(11-3)8(9)10-5-2/h4-6H,1-2H2,3H3/b7-6-.
What are the key properties of ethenyl (2Z)-2-methylsulfanylpenta-2,4-dienoate?
ethenyl (2Z)-2-methylsulfanylpenta-2,4-dienoate has a molecular weight of 170.23 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (2Z)-2-methylsulfanylpenta-2,4-dienoate is sourced from PubChem (CID 156846359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).