1-methyl-4-[1-(4-methylphenyl)sulfanyl-2-nitro-2-phenylethyl]sulfanylbenzene

C22H21NO2S2 — CID 15500591

IUPAC1-methyl-4-[1-(4-methylphenyl)sulfanyl-2-nitro-2-phenylethyl]sulfanylbenzene
SMILESCc1ccc(SC(Sc2ccc(C)cc2)C(c2ccccc2)[N+](=O)[O-])cc1
InChIInChI=1S/C22H21NO2S2/c1-16-8-12-19(13-9-16)26-22(27-20-14-10-17(2)11-15-20)21(23(24)25)18-6-4-3-5-7-18/h3-15,21-22H,1-2H3
InChIKeyORUWWXXTQAWGCX-UHFFFAOYSA-N
MW395.55 g/mol
LogP6.53
Rot. Bonds7

About 1-methyl-4-[1-(4-methylphenyl)sulfanyl-2-nitro-2-phenylethyl]sulfanylbenzene

1-methyl-4-[1-(4-methylphenyl)sulfanyl-2-nitro-2-phenylethyl]sulfanylbenzene (PubChem CID 15500591) has the molecular formula C22H21NO2S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-methyl-4-[1-(4-methylphenyl)sulfanyl-2-nitro-2-phenylethyl]sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-[1-(4-methylphenyl)sulfanyl-2-nitro-2-phenylethyl]sulfanylbenzene
PubChem CID15500591
Molecular FormulaC22H21NO2S2
Molecular Weight395.55 g/mol
Exact Mass395.10
IUPAC Name1-methyl-4-[1-(4-methylphenyl)sulfanyl-2-nitro-2-phenylethyl]sulfanylbenzene
SMILESCc1ccc(SC(Sc2ccc(C)cc2)C(c2ccccc2)[N+](=O)[O-])cc1
InChIInChI=1S/C22H21NO2S2/c1-16-8-12-19(13-9-16)26-22(27-20-14-10-17(2)11-15-20)21(23(24)25)18-6-4-3-5-7-18/h3-15,21-22H,1-2H3
InChIKeyORUWWXXTQAWGCX-UHFFFAOYSA-N
XLogP6.53
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[1-(4-methylphenyl)sulfanyl-2-nitro-2-phenylethyl]sulfanylbenzene 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

1-benzhydrylsulfanyl-4-nitrobenzene
CID 13441774
tert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate
CID 102396655
3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione
CID 784681
1-(4-methylphenyl)sulfanyl-1-phenylpropan-2-amine
CID 55017283
1-benzylsulfanyl-4-methylbenzene
CID 10940369
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline
CID 102422267
(1R,2R)-1-nitro-1-phenylpentan-2-ol
CID 11543020
1-[(2R)-1,1-bis[(4-methylphenyl)sulfanyl]propan-2-yl]sulfanyl-4-methylbenzene
CID 10024575
2-amino-3-nitro-3-phenylpropanoic acid
CID 10954802
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)-2-phenylacetamide
CID 7998096
(2S)-2-(4-methylphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]propanamide
CID 39758716
(2R)-2-(4-methylphenyl)sulfanyl-N-(2-phenylsulfanylethyl)propanamide
CID 9483097

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-(4-methylphenyl)sulfanyl-2-nitro-2-phenylethyl]sulfanylbenzene?
The IUPAC name of 1-methyl-4-[1-(4-methylphenyl)sulfanyl-2-nitro-2-phenylethyl]sulfanylbenzene (CID 15500591) is 1-methyl-4-[1-(4-methylphenyl)sulfanyl-2-nitro-2-phenylethyl]sulfanylbenzene.
What is the SMILES notation for 1-methyl-4-[1-(4-methylphenyl)sulfanyl-2-nitro-2-phenylethyl]sulfanylbenzene?
The canonical SMILES for 1-methyl-4-[1-(4-methylphenyl)sulfanyl-2-nitro-2-phenylethyl]sulfanylbenzene is Cc1ccc(SC(Sc2ccc(C)cc2)C(c2ccccc2)[N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-4-[1-(4-methylphenyl)sulfanyl-2-nitro-2-phenylethyl]sulfanylbenzene?
The InChIKey is ORUWWXXTQAWGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2S2/c1-16-8-12-19(13-9-16)26-22(27-20-14-10-17(2)11-15-20)21(23(24)25)18-6-4-3-5-7-18/h3-15,21-22H,1-2H3.
What are the key properties of 1-methyl-4-[1-(4-methylphenyl)sulfanyl-2-nitro-2-phenylethyl]sulfanylbenzene?
1-methyl-4-[1-(4-methylphenyl)sulfanyl-2-nitro-2-phenylethyl]sulfanylbenzene has a molecular weight of 395.55 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-(4-methylphenyl)sulfanyl-2-nitro-2-phenylethyl]sulfanylbenzene is sourced from PubChem (CID 15500591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).