1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene

C22H20N2O4S2 — CID 10365975

IUPAC1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(CSCc2ccc(CSCc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C22H20N2O4S2/c25-23(26)21-9-5-19(6-10-21)15-29-13-17-1-2-18(4-3-17)14-30-16-20-7-11-22(12-8-20)24(27)28/h1-12H,13-16H2
InChIKeyGTAQSQWSHRTTIW-UHFFFAOYSA-N
MW440.55 g/mol
LogP6.37
Rot. Bonds10

About 1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene

1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene (PubChem CID 10365975) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene.

Molecular Properties

Compound Name1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
PubChem CID10365975
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC Name1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(CSCc2ccc(CSCc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C22H20N2O4S2/c25-23(26)21-9-5-19(6-10-21)15-29-13-17-1-2-18(4-3-17)14-30-16-20-7-11-22(12-8-20)24(27)28/h1-12H,13-16H2
InChIKeyGTAQSQWSHRTTIW-UHFFFAOYSA-N
XLogP6.37
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

[4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol
CID 83518630
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine
CID 82180233
3-[(4-nitrophenyl)methylsulfanyl]propanethioamide
CID 82182191
4-chloro-5-[(4-nitrophenyl)methylsulfanylmethyl]-1,2-oxazol-3-one
CID 13279339
1-nitro-4-[(phenyldisulfanyl)methyl]benzene
CID 14792651
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
CID 6431761
azane;1-ethyl-4-nitrobenzene
CID 19043225
1-ethyl-4-nitrobenzene;tungsten
CID 58858101
2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 22080518

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene?
The IUPAC name of 1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene (CID 10365975) is 1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene.
What is the SMILES notation for 1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene?
The canonical SMILES for 1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene is O=[N+]([O-])c1ccc(CSCc2ccc(CSCc3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of 1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene?
The InChIKey is GTAQSQWSHRTTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c25-23(26)21-9-5-19(6-10-21)15-29-13-17-1-2-18(4-3-17)14-30-16-20-7-11-22(12-8-20)24(27)28/h1-12H,13-16H2.
What are the key properties of 1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene?
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene has a molecular weight of 440.55 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene is sourced from PubChem (CID 10365975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).