S-[2-[4-[4-[4-[2-(2-methylprop-2-enoylsulfanyl)ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-methylprop-2-enethioate

C30H26O4S2 — CID 123969461

IUPACS-[2-[4-[4-[4-[2-(2-methylprop-2-enoylsulfanyl)ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SC=COc1ccc(-c2ccc(-c3ccc(OC=CSC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C30H26O4S2/c1-21(2)29(31)35-19-17-33-27-13-9-25(10-14-27)23-5-7-24(8-6-23)26-11-15-28(16-12-26)34-18-20-36-30(32)22(3)4/h5-20H,1,3H2,2,4H3
InChIKeyPPQMPXONTJRMEV-UHFFFAOYSA-N
MW514.67 g/mol
LogP8.39
Rot. Bonds10

About S-[2-[4-[4-[4-[2-(2-methylprop-2-enoylsulfanyl)ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-methylprop-2-enethioate

S-[2-[4-[4-[4-[2-(2-methylprop-2-enoylsulfanyl)ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-methylprop-2-enethioate (PubChem CID 123969461) has the molecular formula C30H26O4S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is S-[2-[4-[4-[4-[2-(2-methylprop-2-enoylsulfanyl)ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[2-[4-[4-[4-[2-(2-methylprop-2-enoylsulfanyl)ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-methylprop-2-enethioate
PubChem CID123969461
Molecular FormulaC30H26O4S2
Molecular Weight514.67 g/mol
Exact Mass514.13
IUPAC NameS-[2-[4-[4-[4-[2-(2-methylprop-2-enoylsulfanyl)ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SC=COc1ccc(-c2ccc(-c3ccc(OC=CSC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C30H26O4S2/c1-21(2)29(31)35-19-17-33-27-13-9-25(10-14-27)23-5-7-24(8-6-23)26-11-15-28(16-12-26)34-18-20-36-30(32)22(3)4/h5-20H,1,3H2,2,4H3
InChIKeyPPQMPXONTJRMEV-UHFFFAOYSA-N
XLogP8.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[2-[4-[4-[4-[2-(2-methylprop-2-enoylsulfanyl)ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-methylprop-2-enethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[2-[4-[4-[2-(2-methylprop-2-enoylsulfanyl)ethenoxy]phenyl]phenoxy]ethenyl] 2-methylprop-2-enethioate
CID 123552331
2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123993816
[4-(4-formyloxyphenyl)phenyl] 2-methylprop-2-enoate;2-methylprop-1-ene
CID 144966682
3-[4-[4-[3-(2-methylprop-2-enoyloxy)prop-1-enoxy]phenyl]phenoxy]prop-2-enyl 2-methylprop-2-enoate
CID 123863049
[4-[4-(2-methylprop-1-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 118907469
[4-(4-ethenylphenyl)phenyl] 2-methylprop-2-enoate
CID 90249392
[4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 123740075
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
2-[4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123553742
2-[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]ethenyl prop-2-enoate
CID 123925942
2-[6-(4-prop-2-enoyloxyphenyl)naphthalen-2-yl]oxyethenyl 2-methylprop-2-enoate
CID 123781400

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[4-[4-[2-(2-methylprop-2-enoylsulfanyl)ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[2-[4-[4-[4-[2-(2-methylprop-2-enoylsulfanyl)ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-methylprop-2-enethioate (CID 123969461) is S-[2-[4-[4-[4-[2-(2-methylprop-2-enoylsulfanyl)ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[2-[4-[4-[4-[2-(2-methylprop-2-enoylsulfanyl)ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[2-[4-[4-[4-[2-(2-methylprop-2-enoylsulfanyl)ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SC=COc1ccc(-c2ccc(-c3ccc(OC=CSC(=O)C(=C)C)cc3)cc2)cc1.
What is the InChIKey of S-[2-[4-[4-[4-[2-(2-methylprop-2-enoylsulfanyl)ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-methylprop-2-enethioate?
The InChIKey is PPQMPXONTJRMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O4S2/c1-21(2)29(31)35-19-17-33-27-13-9-25(10-14-27)23-5-7-24(8-6-23)26-11-15-28(16-12-26)34-18-20-36-30(32)22(3)4/h5-20H,1,3H2,2,4H3.
What are the key properties of S-[2-[4-[4-[4-[2-(2-methylprop-2-enoylsulfanyl)ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-methylprop-2-enethioate?
S-[2-[4-[4-[4-[2-(2-methylprop-2-enoylsulfanyl)ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-methylprop-2-enethioate has a molecular weight of 514.67 g/mol, XLogP of 8.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[4-[4-[2-(2-methylprop-2-enoylsulfanyl)ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 123969461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).