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

C33H28O2S6 — CID 170192084

IUPACS-[2-[4-[[4-[2-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethylsulfanyl]phenyl]sulfanylphenyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)Sc1ccccc1Sc1ccc(SCSc2ccc(Sc3ccccc3SC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C33H28O2S6/c1-22(2)32(34)40-30-11-7-5-9-28(30)38-26-17-13-24(14-18-26)36-21-37-25-15-19-27(20-16-25)39-29-10-6-8-12-31(29)41-33(35)23(3)4/h5-20H,1,3,21H2,2,4H3
InChIKeyJNLMHKOIICECPQ-UHFFFAOYSA-N
MW648.99 g/mol
LogP11.22
Rot. Bonds12

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

S-[2-[4-[[4-[2-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethylsulfanyl]phenyl]sulfanylphenyl] 2-methylprop-2-enethioate (PubChem CID 170192084) has the molecular formula C33H28O2S6 and a molecular weight of 648.99 g/mol. Its IUPAC name is S-[2-[4-[[4-[2-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethylsulfanyl]phenyl]sulfanylphenyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[2-[4-[[4-[2-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethylsulfanyl]phenyl]sulfanylphenyl] 2-methylprop-2-enethioate
PubChem CID170192084
Molecular FormulaC33H28O2S6
Molecular Weight648.99 g/mol
Exact Mass648.04
IUPAC NameS-[2-[4-[[4-[2-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethylsulfanyl]phenyl]sulfanylphenyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)Sc1ccccc1Sc1ccc(SCSc2ccc(Sc3ccccc3SC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C33H28O2S6/c1-22(2)32(34)40-30-11-7-5-9-28(30)38-26-17-13-24(14-18-26)36-21-37-25-15-19-27(20-16-25)39-29-10-6-8-12-31(29)41-33(35)23(3)4/h5-20H,1,3,21H2,2,4H3
InChIKeyJNLMHKOIICECPQ-UHFFFAOYSA-N
XLogP11.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.99
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[2-[4-[[4-[2-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethylsulfanyl]phenyl]sulfanylphenyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[2-[4-[[4-[2-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethylsulfanyl]phenyl]sulfanylphenyl] 2-methylprop-2-enethioate (CID 170192084) is S-[2-[4-[[4-[2-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethylsulfanyl]phenyl]sulfanylphenyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[2-[4-[[4-[2-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethylsulfanyl]phenyl]sulfanylphenyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[2-[4-[[4-[2-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethylsulfanyl]phenyl]sulfanylphenyl] 2-methylprop-2-enethioate is C=C(C)C(=O)Sc1ccccc1Sc1ccc(SCSc2ccc(Sc3ccccc3SC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of S-[2-[4-[[4-[2-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethylsulfanyl]phenyl]sulfanylphenyl] 2-methylprop-2-enethioate?
The InChIKey is JNLMHKOIICECPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O2S6/c1-22(2)32(34)40-30-11-7-5-9-28(30)38-26-17-13-24(14-18-26)36-21-37-25-15-19-27(20-16-25)39-29-10-6-8-12-31(29)41-33(35)23(3)4/h5-20H,1,3,21H2,2,4H3.
What are the key properties of S-[2-[4-[[4-[2-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethylsulfanyl]phenyl]sulfanylphenyl] 2-methylprop-2-enethioate?
S-[2-[4-[[4-[2-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethylsulfanyl]phenyl]sulfanylphenyl] 2-methylprop-2-enethioate has a molecular weight of 648.99 g/mol, XLogP of 11.22, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[[4-[2-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethylsulfanyl]phenyl]sulfanylphenyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 170192084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).