1-[[(E)-3-(2-ethoxyphenyl)prop-2-enyl]disulfanyl]-4-nitro-2-(trichloromethyl)benzene

C18H16Cl3NO3S2 — CID 88734126

IUPAC1-[[(E)-3-(2-ethoxyphenyl)prop-2-enyl]disulfanyl]-4-nitro-2-(trichloromethyl)benzene
SMILESCCOc1ccccc1/C=C/CSSc1ccc([N+](=O)[O-])cc1C(Cl)(Cl)Cl
InChIInChI=1S/C18H16Cl3NO3S2/c1-2-25-16-8-4-3-6-13(16)7-5-11-26-27-17-10-9-14(22(23)24)12-15(17)18(19,20)21/h3-10,12H,2,11H2,1H3/b7-5+
InChIKeyMFUHRMUVUXTCOA-FNORWQNLSA-N
MW464.82 g/mol
LogP7.27
Rot. Bonds8

About 1-[[(E)-3-(2-ethoxyphenyl)prop-2-enyl]disulfanyl]-4-nitro-2-(trichloromethyl)benzene

1-[[(E)-3-(2-ethoxyphenyl)prop-2-enyl]disulfanyl]-4-nitro-2-(trichloromethyl)benzene (PubChem CID 88734126) has the molecular formula C18H16Cl3NO3S2 and a molecular weight of 464.82 g/mol. Its IUPAC name is 1-[[(E)-3-(2-ethoxyphenyl)prop-2-enyl]disulfanyl]-4-nitro-2-(trichloromethyl)benzene.

Molecular Properties

Compound Name1-[[(E)-3-(2-ethoxyphenyl)prop-2-enyl]disulfanyl]-4-nitro-2-(trichloromethyl)benzene
PubChem CID88734126
Molecular FormulaC18H16Cl3NO3S2
Molecular Weight464.82 g/mol
Exact Mass462.96
IUPAC Name1-[[(E)-3-(2-ethoxyphenyl)prop-2-enyl]disulfanyl]-4-nitro-2-(trichloromethyl)benzene
SMILESCCOc1ccccc1/C=C/CSSc1ccc([N+](=O)[O-])cc1C(Cl)(Cl)Cl
InChIInChI=1S/C18H16Cl3NO3S2/c1-2-25-16-8-4-3-6-13(16)7-5-11-26-27-17-10-9-14(22(23)24)12-15(17)18(19,20)21/h3-10,12H,2,11H2,1H3/b7-5+
InChIKeyMFUHRMUVUXTCOA-FNORWQNLSA-N
XLogP7.27
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.82
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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'}

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Related Compounds

1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene
CID 20544206
4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene
CID 20544191
1-chloro-2-(2-ethoxyphenyl)-4-nitrobenzene
CID 91404265
4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine
CID 170496645
4-(2-ethoxyphenyl)but-3-enenitrile
CID 170799590
N-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine
CID 23465361
4-(2-ethoxyphenyl)but-3-en-1-amine
CID 76997332
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one
CID 12763563
(2-formyl-4-nitrophenyl) 2-ethoxybenzoate
CID 23011376
ethyl (E)-2-cyano-3-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate
CID 7263616
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(2-ethoxyphenyl)prop-2-enyl]disulfanyl]-4-nitro-2-(trichloromethyl)benzene?
The IUPAC name of 1-[[(E)-3-(2-ethoxyphenyl)prop-2-enyl]disulfanyl]-4-nitro-2-(trichloromethyl)benzene (CID 88734126) is 1-[[(E)-3-(2-ethoxyphenyl)prop-2-enyl]disulfanyl]-4-nitro-2-(trichloromethyl)benzene.
What is the SMILES notation for 1-[[(E)-3-(2-ethoxyphenyl)prop-2-enyl]disulfanyl]-4-nitro-2-(trichloromethyl)benzene?
The canonical SMILES for 1-[[(E)-3-(2-ethoxyphenyl)prop-2-enyl]disulfanyl]-4-nitro-2-(trichloromethyl)benzene is CCOc1ccccc1/C=C/CSSc1ccc([N+](=O)[O-])cc1C(Cl)(Cl)Cl.
What is the InChIKey of 1-[[(E)-3-(2-ethoxyphenyl)prop-2-enyl]disulfanyl]-4-nitro-2-(trichloromethyl)benzene?
The InChIKey is MFUHRMUVUXTCOA-FNORWQNLSA-N. The full InChI is InChI=1S/C18H16Cl3NO3S2/c1-2-25-16-8-4-3-6-13(16)7-5-11-26-27-17-10-9-14(22(23)24)12-15(17)18(19,20)21/h3-10,12H,2,11H2,1H3/b7-5+.
What are the key properties of 1-[[(E)-3-(2-ethoxyphenyl)prop-2-enyl]disulfanyl]-4-nitro-2-(trichloromethyl)benzene?
1-[[(E)-3-(2-ethoxyphenyl)prop-2-enyl]disulfanyl]-4-nitro-2-(trichloromethyl)benzene has a molecular weight of 464.82 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2-ethoxyphenyl)prop-2-enyl]disulfanyl]-4-nitro-2-(trichloromethyl)benzene is sourced from PubChem (CID 88734126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).