S-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enethioate

C22H22O6S2 — CID 122188492

IUPACS-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enethioate
SMILESCOc1ccc(/C=C/C(=O)SSC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H22O6S2/c1-25-17-9-5-15(13-19(17)27-3)7-11-21(23)29-30-22(24)12-8-16-6-10-18(26-2)20(14-16)28-4/h5-14H,1-4H3/b11-7+,12-8+
InChIKeyCYGXBVOSCODRDJ-MKICQXMISA-N
MW446.55 g/mol
LogP4.88
Rot. Bonds8

About S-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enethioate

S-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enethioate (PubChem CID 122188492) has the molecular formula C22H22O6S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is S-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enethioate.

Molecular Properties

Compound NameS-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enethioate
PubChem CID122188492
Molecular FormulaC22H22O6S2
Molecular Weight446.55 g/mol
Exact Mass446.09
IUPAC NameS-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enethioate
SMILESCOc1ccc(/C=C/C(=O)SSC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H22O6S2/c1-25-17-9-5-15(13-19(17)27-3)7-11-21(23)29-30-22(24)12-8-16-6-10-18(26-2)20(14-16)28-4/h5-14H,1-4H3/b11-7+,12-8+
InChIKeyCYGXBVOSCODRDJ-MKICQXMISA-N
XLogP4.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enethioate?
The IUPAC name of S-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enethioate (CID 122188492) is S-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enethioate.
What is the SMILES notation for S-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enethioate?
The canonical SMILES for S-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enethioate is COc1ccc(/C=C/C(=O)SSC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of S-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enethioate?
The InChIKey is CYGXBVOSCODRDJ-MKICQXMISA-N. The full InChI is InChI=1S/C22H22O6S2/c1-25-17-9-5-15(13-19(17)27-3)7-11-21(23)29-30-22(24)12-8-16-6-10-18(26-2)20(14-16)28-4/h5-14H,1-4H3/b11-7+,12-8+.
What are the key properties of S-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enethioate?
S-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enethioate has a molecular weight of 446.55 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enethioate is sourced from PubChem (CID 122188492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).