(3R,4R)-4-benzylsulfanyl-3-methyl-4-(4-nitrophenyl)butan-2-one

C18H19NO3S — CID 139116738

IUPAC(3R,4R)-4-benzylsulfanyl-3-methyl-4-(4-nitrophenyl)butan-2-one
SMILESCC(=O)[C@@H](C)[C@@H](SCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO3S/c1-13(14(2)20)18(23-12-15-6-4-3-5-7-15)16-8-10-17(11-9-16)19(21)22/h3-11,13,18H,12H2,1-2H3/t13-,18-/m1/s1
InChIKeyBFWCSTQJYCTSNR-FZKQIMNGSA-N
MW329.42 g/mol
LogP4.79
Rot. Bonds7

About (3R,4R)-4-benzylsulfanyl-3-methyl-4-(4-nitrophenyl)butan-2-one

(3R,4R)-4-benzylsulfanyl-3-methyl-4-(4-nitrophenyl)butan-2-one (PubChem CID 139116738) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (3R,4R)-4-benzylsulfanyl-3-methyl-4-(4-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-benzylsulfanyl-3-methyl-4-(4-nitrophenyl)butan-2-one
PubChem CID139116738
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(3R,4R)-4-benzylsulfanyl-3-methyl-4-(4-nitrophenyl)butan-2-one
SMILESCC(=O)[C@@H](C)[C@@H](SCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO3S/c1-13(14(2)20)18(23-12-15-6-4-3-5-7-15)16-8-10-17(11-9-16)19(21)22/h3-11,13,18H,12H2,1-2H3/t13-,18-/m1/s1
InChIKeyBFWCSTQJYCTSNR-FZKQIMNGSA-N
XLogP4.79
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.79
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'}

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Related Compounds

(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707
3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one
CID 102045879
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
(3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one
CID 102383826
2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 23858683
1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene
CID 41258841
2,2-bis(4-nitrophenyl)-N-(1-phenylpropan-2-yl)acetamide
CID 3104542
S-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate
CID 54753420
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
acetic acid;benzene;nitrobenzene;propane
CID 91358448
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-benzylsulfanyl-3-methyl-4-(4-nitrophenyl)butan-2-one?
The IUPAC name of (3R,4R)-4-benzylsulfanyl-3-methyl-4-(4-nitrophenyl)butan-2-one (CID 139116738) is (3R,4R)-4-benzylsulfanyl-3-methyl-4-(4-nitrophenyl)butan-2-one.
What is the SMILES notation for (3R,4R)-4-benzylsulfanyl-3-methyl-4-(4-nitrophenyl)butan-2-one?
The canonical SMILES for (3R,4R)-4-benzylsulfanyl-3-methyl-4-(4-nitrophenyl)butan-2-one is CC(=O)[C@@H](C)[C@@H](SCc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R,4R)-4-benzylsulfanyl-3-methyl-4-(4-nitrophenyl)butan-2-one?
The InChIKey is BFWCSTQJYCTSNR-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13(14(2)20)18(23-12-15-6-4-3-5-7-15)16-8-10-17(11-9-16)19(21)22/h3-11,13,18H,12H2,1-2H3/t13-,18-/m1/s1.
What are the key properties of (3R,4R)-4-benzylsulfanyl-3-methyl-4-(4-nitrophenyl)butan-2-one?
(3R,4R)-4-benzylsulfanyl-3-methyl-4-(4-nitrophenyl)butan-2-one has a molecular weight of 329.42 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-benzylsulfanyl-3-methyl-4-(4-nitrophenyl)butan-2-one is sourced from PubChem (CID 139116738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).