6-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1,2,3,4-tetrahydronaphthalene

C28H35NO2S — CID 144794485

IUPAC6-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1,2,3,4-tetrahydronaphthalene
SMILESCC/C=C(\S/C=C(\C)Cc1cc(C)c(CC[N+](=O)[O-])cc1C)c1ccc2c(c1)CCCC2
InChIInChI=1S/C28H35NO2S/c1-5-8-28(26-12-11-23-9-6-7-10-25(23)18-26)32-19-20(2)15-27-17-21(3)24(16-22(27)4)13-14-29(30)31/h8,11-12,16-19H,5-7,9-10,13-15H2,1-4H3/b20-19+,28-8-
InChIKeyQDDIXGUJUBLQHM-PZCQGDQYSA-N
MW449.66 g/mol
LogP7.63
Rot. Bonds9

About 6-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1,2,3,4-tetrahydronaphthalene

6-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 144794485) has the molecular formula C28H35NO2S and a molecular weight of 449.66 g/mol. Its IUPAC name is 6-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID144794485
Molecular FormulaC28H35NO2S
Molecular Weight449.66 g/mol
Exact Mass449.24
IUPAC Name6-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1,2,3,4-tetrahydronaphthalene
SMILESCC/C=C(\S/C=C(\C)Cc1cc(C)c(CC[N+](=O)[O-])cc1C)c1ccc2c(c1)CCCC2
InChIInChI=1S/C28H35NO2S/c1-5-8-28(26-12-11-23-9-6-7-10-25(23)18-26)32-19-20(2)15-27-17-21(3)24(16-22(27)4)13-14-29(30)31/h8,11-12,16-19H,5-7,9-10,13-15H2,1-4H3/b20-19+,28-8-
InChIKeyQDDIXGUJUBLQHM-PZCQGDQYSA-N
XLogP7.63
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.66
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1,2,3,4-tetrahydronaphthalene (CID 144794485) is 6-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1,2,3,4-tetrahydronaphthalene is CC/C=C(\S/C=C(\C)Cc1cc(C)c(CC[N+](=O)[O-])cc1C)c1ccc2c(c1)CCCC2.
What is the InChIKey of 6-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is QDDIXGUJUBLQHM-PZCQGDQYSA-N. The full InChI is InChI=1S/C28H35NO2S/c1-5-8-28(26-12-11-23-9-6-7-10-25(23)18-26)32-19-20(2)15-27-17-21(3)24(16-22(27)4)13-14-29(30)31/h8,11-12,16-19H,5-7,9-10,13-15H2,1-4H3/b20-19+,28-8-.
What are the key properties of 6-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1,2,3,4-tetrahydronaphthalene?
6-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 449.66 g/mol, XLogP of 7.63, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 144794485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).