2-(4-methylphenyl)sulfanyl-3-(4-nitrophenyl)propanal

C16H15NO3S — CID 170782864

IUPAC2-(4-methylphenyl)sulfanyl-3-(4-nitrophenyl)propanal
SMILESCc1ccc(SC(C=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15NO3S/c1-12-2-8-15(9-3-12)21-16(11-18)10-13-4-6-14(7-5-13)17(19)20/h2-9,11,16H,10H2,1H3
InChIKeyGCDOPHMPPBKXKN-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.81
Rot. Bonds6

About 2-(4-methylphenyl)sulfanyl-3-(4-nitrophenyl)propanal

2-(4-methylphenyl)sulfanyl-3-(4-nitrophenyl)propanal (PubChem CID 170782864) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-3-(4-nitrophenyl)propanal.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-3-(4-nitrophenyl)propanal
PubChem CID170782864
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-(4-methylphenyl)sulfanyl-3-(4-nitrophenyl)propanal
SMILESCc1ccc(SC(C=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15NO3S/c1-12-2-8-15(9-3-12)21-16(11-18)10-13-4-6-14(7-5-13)17(19)20/h2-9,11,16H,10H2,1H3
InChIKeyGCDOPHMPPBKXKN-UHFFFAOYSA-N
XLogP3.81
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139969
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
ethanol;1-methyl-4-nitrobenzene
CID 91088173
[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid
CID 130300530
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine
CID 64611752
2-[(4-methylphenyl)methyl]propanedial
CID 59310904
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene
CID 175970464
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-3-(4-nitrophenyl)propanal?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-3-(4-nitrophenyl)propanal (CID 170782864) is 2-(4-methylphenyl)sulfanyl-3-(4-nitrophenyl)propanal.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-3-(4-nitrophenyl)propanal?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-3-(4-nitrophenyl)propanal is Cc1ccc(SC(C=O)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-3-(4-nitrophenyl)propanal?
The InChIKey is GCDOPHMPPBKXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-12-2-8-15(9-3-12)21-16(11-18)10-13-4-6-14(7-5-13)17(19)20/h2-9,11,16H,10H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-3-(4-nitrophenyl)propanal?
2-(4-methylphenyl)sulfanyl-3-(4-nitrophenyl)propanal has a molecular weight of 301.37 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-3-(4-nitrophenyl)propanal is sourced from PubChem (CID 170782864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).