1,6-bis[[(1E,3Z)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl]hexane

C14H12Br2Cl6N2O4S2 — CID 10078492

IUPAC1,6-bis[[(1E,3Z)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl]hexane
SMILESO=[N+]([O-])C(/C(Cl)=C(\Cl)Br)=C(/Cl)SCCCCCCS/C(Cl)=C(C(/Cl)=C(\Cl)Br)\[N+](=O)[O-]
InChIInChI=1S/C14H12Br2Cl6N2O4S2/c15-11(19)7(17)9(23(25)26)13(21)29-5-3-1-2-4-6-30-14(22)10(24(27)28)8(18)12(16)20/h1-6H2/b11-7+,12-8+,13-9-,14-10-
InChIKeyZROXBBTVBYSAGJ-PWBMRHBKSA-N
MW708.92 g/mol
LogP9.47
Rot. Bonds13

About 1,6-bis[[(1E,3Z)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl]hexane

1,6-bis[[(1E,3Z)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl]hexane (PubChem CID 10078492) has the molecular formula C14H12Br2Cl6N2O4S2 and a molecular weight of 708.92 g/mol. Its IUPAC name is 1,6-bis[[(1E,3Z)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl]hexane.

Molecular Properties

Compound Name1,6-bis[[(1E,3Z)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl]hexane
PubChem CID10078492
Molecular FormulaC14H12Br2Cl6N2O4S2
Molecular Weight708.92 g/mol
Exact Mass703.67
IUPAC Name1,6-bis[[(1E,3Z)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl]hexane
SMILESO=[N+]([O-])C(/C(Cl)=C(\Cl)Br)=C(/Cl)SCCCCCCS/C(Cl)=C(C(/Cl)=C(\Cl)Br)\[N+](=O)[O-]
InChIInChI=1S/C14H12Br2Cl6N2O4S2/c15-11(19)7(17)9(23(25)26)13(21)29-5-3-1-2-4-6-30-14(22)10(24(27)28)8(18)12(16)20/h1-6H2/b11-7+,12-8+,13-9-,14-10-
InChIKeyZROXBBTVBYSAGJ-PWBMRHBKSA-N
XLogP9.47
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.92
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-bis[[(1E,3Z)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl]hexane?
The IUPAC name of 1,6-bis[[(1E,3Z)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl]hexane (CID 10078492) is 1,6-bis[[(1E,3Z)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl]hexane.
What is the SMILES notation for 1,6-bis[[(1E,3Z)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl]hexane?
The canonical SMILES for 1,6-bis[[(1E,3Z)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl]hexane is O=[N+]([O-])C(/C(Cl)=C(\Cl)Br)=C(/Cl)SCCCCCCS/C(Cl)=C(C(/Cl)=C(\Cl)Br)\[N+](=O)[O-].
What is the InChIKey of 1,6-bis[[(1E,3Z)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl]hexane?
The InChIKey is ZROXBBTVBYSAGJ-PWBMRHBKSA-N. The full InChI is InChI=1S/C14H12Br2Cl6N2O4S2/c15-11(19)7(17)9(23(25)26)13(21)29-5-3-1-2-4-6-30-14(22)10(24(27)28)8(18)12(16)20/h1-6H2/b11-7+,12-8+,13-9-,14-10-.
What are the key properties of 1,6-bis[[(1E,3Z)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl]hexane?
1,6-bis[[(1E,3Z)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl]hexane has a molecular weight of 708.92 g/mol, XLogP of 9.47, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis[[(1E,3Z)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl]hexane is sourced from PubChem (CID 10078492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).