2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene

C20H17NO3S — CID 67063443

IUPAC2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene
SMILESO=[N+]([O-])c1ccc(OCc2ccccc2)cc1SCc1ccccc1
InChIInChI=1S/C20H17NO3S/c22-21(23)19-12-11-18(24-14-16-7-3-1-4-8-16)13-20(19)25-15-17-9-5-2-6-10-17/h1-13H,14-15H2
InChIKeyJTFNJDKPSRLQOB-UHFFFAOYSA-N
MW351.43 g/mol
LogP5.47
Rot. Bonds7

About 2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene

2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene (PubChem CID 67063443) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene.

Molecular Properties

Compound Name2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene
PubChem CID67063443
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene
SMILESO=[N+]([O-])c1ccc(OCc2ccccc2)cc1SCc1ccccc1
InChIInChI=1S/C20H17NO3S/c22-21(23)19-12-11-18(24-14-16-7-3-1-4-8-16)13-20(19)25-15-17-9-5-2-6-10-17/h1-13H,14-15H2
InChIKeyJTFNJDKPSRLQOB-UHFFFAOYSA-N
XLogP5.47
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.43
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 123906033
2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene
CID 155676069
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
1-benzylsulfanyl-2-fluoro-4-phenylmethoxybenzene
CID 167488738
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene
CID 169444921
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642
propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate
CID 19603840
4-(2-nitro-4-phenylmethoxyphenyl)phenol
CID 66934266
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene?
The IUPAC name of 2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene (CID 67063443) is 2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene.
What is the SMILES notation for 2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene?
The canonical SMILES for 2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene is O=[N+]([O-])c1ccc(OCc2ccccc2)cc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene?
The InChIKey is JTFNJDKPSRLQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c22-21(23)19-12-11-18(24-14-16-7-3-1-4-8-16)13-20(19)25-15-17-9-5-2-6-10-17/h1-13H,14-15H2.
What are the key properties of 2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene?
2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene has a molecular weight of 351.43 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene is sourced from PubChem (CID 67063443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).