S-[4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl] 2-methylprop-2-enethioate

C20H18O2S3 — CID 550615

IUPACS-[4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)Sc1ccc(Sc2ccc(SC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C20H18O2S3/c1-13(2)19(21)24-17-9-5-15(6-10-17)23-16-7-11-18(12-8-16)25-20(22)14(3)4/h5-12H,1,3H2,2,4H3
InChIKeySPNAQSNLZHHUIJ-UHFFFAOYSA-N
MW386.56 g/mol
LogP6.23
Rot. Bonds6

About S-[4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl] 2-methylprop-2-enethioate

S-[4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl] 2-methylprop-2-enethioate (PubChem CID 550615) has the molecular formula C20H18O2S3 and a molecular weight of 386.56 g/mol. Its IUPAC name is S-[4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl] 2-methylprop-2-enethioate
PubChem CID550615
Molecular FormulaC20H18O2S3
Molecular Weight386.56 g/mol
Exact Mass386.05
IUPAC NameS-[4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)Sc1ccc(Sc2ccc(SC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C20H18O2S3/c1-13(2)19(21)24-17-9-5-15(6-10-17)23-16-7-11-18(12-8-16)25-20(22)14(3)4/h5-12H,1,3H2,2,4H3
InChIKeySPNAQSNLZHHUIJ-UHFFFAOYSA-N
XLogP6.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 56.23
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-[4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl] 2-methylprop-2-enethioate (CID 550615) is S-[4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl] 2-methylprop-2-enethioate is C=C(C)C(=O)Sc1ccc(Sc2ccc(SC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of S-[4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl] 2-methylprop-2-enethioate?
The InChIKey is SPNAQSNLZHHUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2S3/c1-13(2)19(21)24-17-9-5-15(6-10-17)23-16-7-11-18(12-8-16)25-20(22)14(3)4/h5-12H,1,3H2,2,4H3.
What are the key properties of S-[4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl] 2-methylprop-2-enethioate?
S-[4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl] 2-methylprop-2-enethioate has a molecular weight of 386.56 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 550615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).