methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate

C14H14O4S2 — CID 132572730

IUPACmethyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate
SMILESCOC(=O)/C=C/Sc1ccccc1S/C=C/C(=O)OC
InChIInChI=1S/C14H14O4S2/c1-17-13(15)7-9-19-11-5-3-4-6-12(11)20-10-8-14(16)18-2/h3-10H,1-2H3/b9-7+,10-8+
InChIKeyNWWDHHMQAMLRIB-FIFLTTCUSA-N
MW310.40 g/mol
LogP3.24
Rot. Bonds6

About methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate

methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate (PubChem CID 132572730) has the molecular formula C14H14O4S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate
PubChem CID132572730
Molecular FormulaC14H14O4S2
Molecular Weight310.40 g/mol
Exact Mass310.03
IUPAC Namemethyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate
SMILESCOC(=O)/C=C/Sc1ccccc1S/C=C/C(=O)OC
InChIInChI=1S/C14H14O4S2/c1-17-13(15)7-9-19-11-5-3-4-6-12(11)20-10-8-14(16)18-2/h3-10H,1-2H3/b9-7+,10-8+
InChIKeyNWWDHHMQAMLRIB-FIFLTTCUSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate with MolForge

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Related Compounds

methyl 3-(2,4-difluorophenyl)sulfanylprop-2-enoate
CID 79889088
methyl 3-(2-amino-5-methoxyphenyl)sulfanylprop-2-enoate
CID 79889024
methyl 3-(3,4-difluorophenyl)sulfanylprop-2-enoate
CID 79888762
methyl 4-oxo-6-phenylhexa-2,5-dienoate
CID 57362438
dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate
CID 132558709
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 3-phenoxyprop-2-enoate
CID 74041310
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl (E)-4,5-dioxo-5-phenylpent-2-enoate
CID 166068266
methyl (E)-3-diphenylphosphanylprop-2-enoate
CID 15878850
2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid
CID 5388812

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate (CID 132572730) is methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate is COC(=O)/C=C/Sc1ccccc1S/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate?
The InChIKey is NWWDHHMQAMLRIB-FIFLTTCUSA-N. The full InChI is InChI=1S/C14H14O4S2/c1-17-13(15)7-9-19-11-5-3-4-6-12(11)20-10-8-14(16)18-2/h3-10H,1-2H3/b9-7+,10-8+.
What are the key properties of methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate?
methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate has a molecular weight of 310.40 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate is sourced from PubChem (CID 132572730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).