1-[2-methyl-4-[3-methyl-4-(1-prop-2-enoyloxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutyl prop-2-enoate

C28H34O4S3 — CID 176691624

IUPAC1-[2-methyl-4-[3-methyl-4-(1-prop-2-enoyloxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutyl prop-2-enoate
SMILESC=CC(=O)OC(CCC)Sc1ccc(Sc2ccc(SC(CCC)OC(=O)C=C)c(C)c2)cc1C
InChIInChI=1S/C28H34O4S3/c1-7-11-27(31-25(29)9-3)34-23-15-13-21(17-19(23)5)33-22-14-16-24(20(6)18-22)35-28(12-8-2)32-26(30)10-4/h9-10,13-18,27-28H,3-4,7-8,11-12H2,1-2,5-6H3
InChIKeyFBOVXPLZYRQCIB-UHFFFAOYSA-N
MW530.78 g/mol
LogP8.35
Rot. Bonds14

About 1-[2-methyl-4-[3-methyl-4-(1-prop-2-enoyloxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutyl prop-2-enoate

1-[2-methyl-4-[3-methyl-4-(1-prop-2-enoyloxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutyl prop-2-enoate (PubChem CID 176691624) has the molecular formula C28H34O4S3 and a molecular weight of 530.78 g/mol. Its IUPAC name is 1-[2-methyl-4-[3-methyl-4-(1-prop-2-enoyloxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutyl prop-2-enoate.

Molecular Properties

Compound Name1-[2-methyl-4-[3-methyl-4-(1-prop-2-enoyloxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutyl prop-2-enoate
PubChem CID176691624
Molecular FormulaC28H34O4S3
Molecular Weight530.78 g/mol
Exact Mass530.16
IUPAC Name1-[2-methyl-4-[3-methyl-4-(1-prop-2-enoyloxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutyl prop-2-enoate
SMILESC=CC(=O)OC(CCC)Sc1ccc(Sc2ccc(SC(CCC)OC(=O)C=C)c(C)c2)cc1C
InChIInChI=1S/C28H34O4S3/c1-7-11-27(31-25(29)9-3)34-23-15-13-21(17-19(23)5)33-22-14-16-24(20(6)18-22)35-28(12-8-2)32-26(30)10-4/h9-10,13-18,27-28H,3-4,7-8,11-12H2,1-2,5-6H3
InChIKeyFBOVXPLZYRQCIB-UHFFFAOYSA-N
XLogP8.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.78
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-methyl-4-[3-methyl-4-(1-prop-2-enoyloxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutyl prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[3-methyl-4-(1-prop-2-enoyloxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutyl prop-2-enoate?
The IUPAC name of 1-[2-methyl-4-[3-methyl-4-(1-prop-2-enoyloxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutyl prop-2-enoate (CID 176691624) is 1-[2-methyl-4-[3-methyl-4-(1-prop-2-enoyloxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutyl prop-2-enoate.
What is the SMILES notation for 1-[2-methyl-4-[3-methyl-4-(1-prop-2-enoyloxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutyl prop-2-enoate?
The canonical SMILES for 1-[2-methyl-4-[3-methyl-4-(1-prop-2-enoyloxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutyl prop-2-enoate is C=CC(=O)OC(CCC)Sc1ccc(Sc2ccc(SC(CCC)OC(=O)C=C)c(C)c2)cc1C.
What is the InChIKey of 1-[2-methyl-4-[3-methyl-4-(1-prop-2-enoyloxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutyl prop-2-enoate?
The InChIKey is FBOVXPLZYRQCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4S3/c1-7-11-27(31-25(29)9-3)34-23-15-13-21(17-19(23)5)33-22-14-16-24(20(6)18-22)35-28(12-8-2)32-26(30)10-4/h9-10,13-18,27-28H,3-4,7-8,11-12H2,1-2,5-6H3.
What are the key properties of 1-[2-methyl-4-[3-methyl-4-(1-prop-2-enoyloxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutyl prop-2-enoate?
1-[2-methyl-4-[3-methyl-4-(1-prop-2-enoyloxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutyl prop-2-enoate has a molecular weight of 530.78 g/mol, XLogP of 8.35, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[3-methyl-4-(1-prop-2-enoyloxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutyl prop-2-enoate is sourced from PubChem (CID 176691624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).