2-[2-[(1Z)-3,4,4-trichloro-2-nitro-1-[2-[2-[2-[2-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]buta-1,3-dienyl]sulfanylethoxy]ethanethiol

C27H32Cl6N2O7S7 — CID 15316794

IUPAC2-[2-[(1Z)-3,4,4-trichloro-2-nitro-1-[2-[2-[2-[2-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]buta-1,3-dienyl]sulfanylethoxy]ethanethiol
SMILESCc1ccc(S/C(SCCOCCSSCCOCCS/C(SCCOCCS)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1
InChIInChI=1S/C27H32Cl6N2O7S7/c1-18-2-4-19(5-3-18)49-27(23(35(38)39)21(29)25(32)33)46-15-9-42-11-17-48-47-16-10-41-8-14-45-26(44-13-7-40-6-12-43)22(34(36)37)20(28)24(30)31/h2-5,43H,6-17H2,1H3/b26-22-,27-23-
InChIKeyFIXRQDAXGNFGLE-VDUNRZOZSA-N
MW933.75 g/mol
LogP11.31
Rot. Bonds27

About 2-[2-[(1Z)-3,4,4-trichloro-2-nitro-1-[2-[2-[2-[2-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]buta-1,3-dienyl]sulfanylethoxy]ethanethiol

2-[2-[(1Z)-3,4,4-trichloro-2-nitro-1-[2-[2-[2-[2-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]buta-1,3-dienyl]sulfanylethoxy]ethanethiol (PubChem CID 15316794) has the molecular formula C27H32Cl6N2O7S7 and a molecular weight of 933.75 g/mol. Its IUPAC name is 2-[2-[(1Z)-3,4,4-trichloro-2-nitro-1-[2-[2-[2-[2-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]buta-1,3-dienyl]sulfanylethoxy]ethanethiol.

Molecular Properties

Compound Name2-[2-[(1Z)-3,4,4-trichloro-2-nitro-1-[2-[2-[2-[2-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]buta-1,3-dienyl]sulfanylethoxy]ethanethiol
PubChem CID15316794
Molecular FormulaC27H32Cl6N2O7S7
Molecular Weight933.75 g/mol
Exact Mass929.84
IUPAC Name2-[2-[(1Z)-3,4,4-trichloro-2-nitro-1-[2-[2-[2-[2-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]buta-1,3-dienyl]sulfanylethoxy]ethanethiol
SMILESCc1ccc(S/C(SCCOCCSSCCOCCS/C(SCCOCCS)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1
InChIInChI=1S/C27H32Cl6N2O7S7/c1-18-2-4-19(5-3-18)49-27(23(35(38)39)21(29)25(32)33)46-15-9-42-11-17-48-47-16-10-41-8-14-45-26(44-13-7-40-6-12-43)22(34(36)37)20(28)24(30)31/h2-5,43H,6-17H2,1H3/b26-22-,27-23-
InChIKeyFIXRQDAXGNFGLE-VDUNRZOZSA-N
XLogP11.31
TPSA113.97 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.75
LogP ≤ 511.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[2-[(1Z)-3,4,4-trichloro-2-nitro-1-[2-[2-[2-[2-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]buta-1,3-dienyl]sulfanylethoxy]ethanethiol with MolForge

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Related Compounds

(2E)-2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-oxathiolane
CID 92886319
(2Z)-2-{3,3-Dichloro-2-[(4-methylphenyl)sulfanyl]-1-nitroprop-2-EN-1-ylidene}-1,3-oxathiolane
CID 46499502
1,1-Dichloro-3-(6,1,3-oxadithiaoctocan-2-ylidene)-3-nitro-2-(4-methylphenylsulfanyl)propene
CID 139072582
2-[3,3-Dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-oxathiolane
CID 72151618
(12E,14Z)-12,13-dichloro-15-(4-methylphenyl)sulfanyl-14-nitro-1,4,8,11-tetrathiacyclopentadeca-12,14-diene
CID 177444524
(5E,7Z)-5,6-dichloro-8-(4-methylphenyl)sulfanyl-7-nitro-1-oxa-4,9-dithiacycloundeca-5,7-diene
CID 177536968
1-methyl-4-[(1E)-3,4,4-trichloro-2-nitro-1-[2-[3-[2-[2-[3-[2-[(1E)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylethylsulfanyl]propylsulfanyl]ethyldisulfanyl]ethylsulfanyl]propylsulfanyl]ethylsulfanyl]buta-1,3-dienyl]sulfanylbenzene
CID 177618639

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1Z)-3,4,4-trichloro-2-nitro-1-[2-[2-[2-[2-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]buta-1,3-dienyl]sulfanylethoxy]ethanethiol?
The IUPAC name of 2-[2-[(1Z)-3,4,4-trichloro-2-nitro-1-[2-[2-[2-[2-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]buta-1,3-dienyl]sulfanylethoxy]ethanethiol (CID 15316794) is 2-[2-[(1Z)-3,4,4-trichloro-2-nitro-1-[2-[2-[2-[2-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]buta-1,3-dienyl]sulfanylethoxy]ethanethiol.
What is the SMILES notation for 2-[2-[(1Z)-3,4,4-trichloro-2-nitro-1-[2-[2-[2-[2-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]buta-1,3-dienyl]sulfanylethoxy]ethanethiol?
The canonical SMILES for 2-[2-[(1Z)-3,4,4-trichloro-2-nitro-1-[2-[2-[2-[2-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]buta-1,3-dienyl]sulfanylethoxy]ethanethiol is Cc1ccc(S/C(SCCOCCSSCCOCCS/C(SCCOCCS)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-[(1Z)-3,4,4-trichloro-2-nitro-1-[2-[2-[2-[2-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]buta-1,3-dienyl]sulfanylethoxy]ethanethiol?
The InChIKey is FIXRQDAXGNFGLE-VDUNRZOZSA-N. The full InChI is InChI=1S/C27H32Cl6N2O7S7/c1-18-2-4-19(5-3-18)49-27(23(35(38)39)21(29)25(32)33)46-15-9-42-11-17-48-47-16-10-41-8-14-45-26(44-13-7-40-6-12-43)22(34(36)37)20(28)24(30)31/h2-5,43H,6-17H2,1H3/b26-22-,27-23-.
What are the key properties of 2-[2-[(1Z)-3,4,4-trichloro-2-nitro-1-[2-[2-[2-[2-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]buta-1,3-dienyl]sulfanylethoxy]ethanethiol?
2-[2-[(1Z)-3,4,4-trichloro-2-nitro-1-[2-[2-[2-[2-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]buta-1,3-dienyl]sulfanylethoxy]ethanethiol has a molecular weight of 933.75 g/mol, XLogP of 11.31, 27 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1Z)-3,4,4-trichloro-2-nitro-1-[2-[2-[2-[2-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]buta-1,3-dienyl]sulfanylethoxy]ethanethiol is sourced from PubChem (CID 15316794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).