S-[2,6-dichloro-4-(3,5-dichloro-4-prop-2-enoylsulfanylphenyl)sulfanylphenyl] prop-2-enethioate

C18H10Cl4O2S3 — CID 22011529

IUPACS-[2,6-dichloro-4-(3,5-dichloro-4-prop-2-enoylsulfanylphenyl)sulfanylphenyl] prop-2-enethioate
SMILESC=CC(=O)Sc1c(Cl)cc(Sc2cc(Cl)c(SC(=O)C=C)c(Cl)c2)cc1Cl
InChIInChI=1S/C18H10Cl4O2S3/c1-3-15(23)26-17-11(19)5-9(6-12(17)20)25-10-7-13(21)18(14(22)8-10)27-16(24)4-2/h3-8H,1-2H2
InChIKeyKVCAJBUFRSVXBB-UHFFFAOYSA-N
MW496.29 g/mol
LogP8.06
Rot. Bonds6

About S-[2,6-dichloro-4-(3,5-dichloro-4-prop-2-enoylsulfanylphenyl)sulfanylphenyl] prop-2-enethioate

S-[2,6-dichloro-4-(3,5-dichloro-4-prop-2-enoylsulfanylphenyl)sulfanylphenyl] prop-2-enethioate (PubChem CID 22011529) has the molecular formula C18H10Cl4O2S3 and a molecular weight of 496.29 g/mol. Its IUPAC name is S-[2,6-dichloro-4-(3,5-dichloro-4-prop-2-enoylsulfanylphenyl)sulfanylphenyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[2,6-dichloro-4-(3,5-dichloro-4-prop-2-enoylsulfanylphenyl)sulfanylphenyl] prop-2-enethioate
PubChem CID22011529
Molecular FormulaC18H10Cl4O2S3
Molecular Weight496.29 g/mol
Exact Mass493.86
IUPAC NameS-[2,6-dichloro-4-(3,5-dichloro-4-prop-2-enoylsulfanylphenyl)sulfanylphenyl] prop-2-enethioate
SMILESC=CC(=O)Sc1c(Cl)cc(Sc2cc(Cl)c(SC(=O)C=C)c(Cl)c2)cc1Cl
InChIInChI=1S/C18H10Cl4O2S3/c1-3-15(23)26-17-11(19)5-9(6-12(17)20)25-10-7-13(21)18(14(22)8-10)27-16(24)4-2/h3-8H,1-2H2
InChIKeyKVCAJBUFRSVXBB-UHFFFAOYSA-N
XLogP8.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.29
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[2,6-dichloro-4-(3,5-dichloro-4-prop-2-enoylsulfanylphenyl)sulfanylphenyl] prop-2-enethioate?
The IUPAC name of S-[2,6-dichloro-4-(3,5-dichloro-4-prop-2-enoylsulfanylphenyl)sulfanylphenyl] prop-2-enethioate (CID 22011529) is S-[2,6-dichloro-4-(3,5-dichloro-4-prop-2-enoylsulfanylphenyl)sulfanylphenyl] prop-2-enethioate.
What is the SMILES notation for S-[2,6-dichloro-4-(3,5-dichloro-4-prop-2-enoylsulfanylphenyl)sulfanylphenyl] prop-2-enethioate?
The canonical SMILES for S-[2,6-dichloro-4-(3,5-dichloro-4-prop-2-enoylsulfanylphenyl)sulfanylphenyl] prop-2-enethioate is C=CC(=O)Sc1c(Cl)cc(Sc2cc(Cl)c(SC(=O)C=C)c(Cl)c2)cc1Cl.
What is the InChIKey of S-[2,6-dichloro-4-(3,5-dichloro-4-prop-2-enoylsulfanylphenyl)sulfanylphenyl] prop-2-enethioate?
The InChIKey is KVCAJBUFRSVXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl4O2S3/c1-3-15(23)26-17-11(19)5-9(6-12(17)20)25-10-7-13(21)18(14(22)8-10)27-16(24)4-2/h3-8H,1-2H2.
What are the key properties of S-[2,6-dichloro-4-(3,5-dichloro-4-prop-2-enoylsulfanylphenyl)sulfanylphenyl] prop-2-enethioate?
S-[2,6-dichloro-4-(3,5-dichloro-4-prop-2-enoylsulfanylphenyl)sulfanylphenyl] prop-2-enethioate has a molecular weight of 496.29 g/mol, XLogP of 8.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,6-dichloro-4-(3,5-dichloro-4-prop-2-enoylsulfanylphenyl)sulfanylphenyl] prop-2-enethioate is sourced from PubChem (CID 22011529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).