methyl (E)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-2,3-bis(sulfanyl)prop-2-enoate

C8H10O4S3 — CID 6914069

IUPACmethyl (E)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-2,3-bis(sulfanyl)prop-2-enoate
SMILESCOC(=O)/C=C\S/C(S)=C(/S)C(=O)OC
InChIInChI=1S/C8H10O4S3/c1-11-5(9)3-4-15-8(14)6(13)7(10)12-2/h3-4,13-14H,1-2H3/b4-3-,8-6+
InChIKeyPMUYZBNEOKBIFL-OONGGIDMSA-N
MW266.37 g/mol
LogP1.61
Rot. Bonds4

About methyl (E)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-2,3-bis(sulfanyl)prop-2-enoate

methyl (E)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-2,3-bis(sulfanyl)prop-2-enoate (PubChem CID 6914069) has the molecular formula C8H10O4S3 and a molecular weight of 266.37 g/mol. Its IUPAC name is methyl (E)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-2,3-bis(sulfanyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-2,3-bis(sulfanyl)prop-2-enoate
PubChem CID6914069
Molecular FormulaC8H10O4S3
Molecular Weight266.37 g/mol
Exact Mass265.97
IUPAC Namemethyl (E)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-2,3-bis(sulfanyl)prop-2-enoate
SMILESCOC(=O)/C=C\S/C(S)=C(/S)C(=O)OC
InChIInChI=1S/C8H10O4S3/c1-11-5(9)3-4-15-8(14)6(13)7(10)12-2/h3-4,13-14H,1-2H3/b4-3-,8-6+
InChIKeyPMUYZBNEOKBIFL-OONGGIDMSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-2,3-bis(sulfanyl)prop-2-enoate with MolForge

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Related Compounds

dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate
CID 6914047
4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid
CID 123323668
CID 160615105
CID 160615105
cobalt;cyclopenta-1,3-diene;(E)-3-methoxy-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-ene-1,2-dithiolate
CID 11986854
methyl 3-thiocyanatoprop-2-enoate
CID 54493554
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
methyl (E)-3-(3-hydroxybutan-2-ylsulfanyl)prop-2-enoate
CID 107770131
dimethyl octa-2,4,6-trienedioate
CID 5250542
dimethyl 2-methylbut-2-enedioate
CID 12045
methyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate
CID 19374726
methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate
CID 132572730
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-2,3-bis(sulfanyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-2,3-bis(sulfanyl)prop-2-enoate (CID 6914069) is methyl (E)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-2,3-bis(sulfanyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-2,3-bis(sulfanyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-2,3-bis(sulfanyl)prop-2-enoate is COC(=O)/C=C\S/C(S)=C(/S)C(=O)OC.
What is the InChIKey of methyl (E)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-2,3-bis(sulfanyl)prop-2-enoate?
The InChIKey is PMUYZBNEOKBIFL-OONGGIDMSA-N. The full InChI is InChI=1S/C8H10O4S3/c1-11-5(9)3-4-15-8(14)6(13)7(10)12-2/h3-4,13-14H,1-2H3/b4-3-,8-6+.
What are the key properties of methyl (E)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-2,3-bis(sulfanyl)prop-2-enoate?
methyl (E)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-2,3-bis(sulfanyl)prop-2-enoate has a molecular weight of 266.37 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-2,3-bis(sulfanyl)prop-2-enoate is sourced from PubChem (CID 6914069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).