3-[(2-aminophenyl)sulfanyl-(2-nitrophenyl)methyl]pentane-2,4-dione

C18H18N2O4S — CID 42646314

IUPAC3-[(2-aminophenyl)sulfanyl-(2-nitrophenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(Sc1ccccc1N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O4S/c1-11(21)17(12(2)22)18(25-16-10-6-4-8-14(16)19)13-7-3-5-9-15(13)20(23)24/h3-10,17-18H,19H2,1-2H3
InChIKeySEMPHTIVGMZJLL-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.80
Rot. Bonds7

About 3-[(2-aminophenyl)sulfanyl-(2-nitrophenyl)methyl]pentane-2,4-dione

3-[(2-aminophenyl)sulfanyl-(2-nitrophenyl)methyl]pentane-2,4-dione (PubChem CID 42646314) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[(2-aminophenyl)sulfanyl-(2-nitrophenyl)methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(2-aminophenyl)sulfanyl-(2-nitrophenyl)methyl]pentane-2,4-dione
PubChem CID42646314
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name3-[(2-aminophenyl)sulfanyl-(2-nitrophenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(Sc1ccccc1N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O4S/c1-11(21)17(12(2)22)18(25-16-10-6-4-8-14(16)19)13-7-3-5-9-15(13)20(23)24/h3-10,17-18H,19H2,1-2H3
InChIKeySEMPHTIVGMZJLL-UHFFFAOYSA-N
XLogP3.80
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

ethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate
CID 42643700
3-amino-2-(2-nitrophenyl)butanoic acid
CID 67114561
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
1-(difluoromethylsulfanyl)-2-nitrobenzene
CID 131851739
(1R)-1-[2-(2-nitrophenyl)sulfanylphenyl]ethanol
CID 55240820
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one
CID 91585460
2-nitroaniline;sulfane
CID 175331446
2-nitroaniline;dihydrochloride
CID 69408891
2-(2-nitrophenyl)propanedioic acid
CID 18413218
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminophenyl)sulfanyl-(2-nitrophenyl)methyl]pentane-2,4-dione?
The IUPAC name of 3-[(2-aminophenyl)sulfanyl-(2-nitrophenyl)methyl]pentane-2,4-dione (CID 42646314) is 3-[(2-aminophenyl)sulfanyl-(2-nitrophenyl)methyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(2-aminophenyl)sulfanyl-(2-nitrophenyl)methyl]pentane-2,4-dione?
The canonical SMILES for 3-[(2-aminophenyl)sulfanyl-(2-nitrophenyl)methyl]pentane-2,4-dione is CC(=O)C(C(C)=O)C(Sc1ccccc1N)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-aminophenyl)sulfanyl-(2-nitrophenyl)methyl]pentane-2,4-dione?
The InChIKey is SEMPHTIVGMZJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-11(21)17(12(2)22)18(25-16-10-6-4-8-14(16)19)13-7-3-5-9-15(13)20(23)24/h3-10,17-18H,19H2,1-2H3.
What are the key properties of 3-[(2-aminophenyl)sulfanyl-(2-nitrophenyl)methyl]pentane-2,4-dione?
3-[(2-aminophenyl)sulfanyl-(2-nitrophenyl)methyl]pentane-2,4-dione has a molecular weight of 358.42 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)sulfanyl-(2-nitrophenyl)methyl]pentane-2,4-dione is sourced from PubChem (CID 42646314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).