methane;methanethiol;(1R)-1-(3-methyl-4-nitrophenyl)ethanol;1-(3-methyl-4-nitrophenyl)ethanone;1-(3-methyl-4-nitrophenyl)ethyl acetate

C34H53N3O10S — CID 164999126

IUPACmethane;methanethiol;(1R)-1-(3-methyl-4-nitrophenyl)ethanol;1-(3-methyl-4-nitrophenyl)ethanone;1-(3-methyl-4-nitrophenyl)ethyl acetate
SMILESC.C.C.C.CC(=O)OC(C)c1ccc([N+](=O)[O-])c(C)c1.CC(=O)c1ccc([N+](=O)[O-])c(C)c1.CS.Cc1cc([C@@H](C)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4.C9H11NO3.C9H9NO3.CH4S.4CH4/c1-7-6-10(8(2)16-9(3)13)4-5-11(7)12(14)15;2*1-6-5-8(7(2)11)3-4-9(6)10(12)13;1-2;;;;/h4-6,8H,1-3H3;3-5,7,11H,1-2H3;3-5H,1-2H3;2H,1H3;4*1H4/t;7-;;;;;;/m.1....../s1
InChIKeyHZFPWUQPIXOUQJ-GHACSQJASA-N
MW695.88 g/mol
LogP9.68
Rot. Bonds7

About methane;methanethiol;(1R)-1-(3-methyl-4-nitrophenyl)ethanol;1-(3-methyl-4-nitrophenyl)ethanone;1-(3-methyl-4-nitrophenyl)ethyl acetate

methane;methanethiol;(1R)-1-(3-methyl-4-nitrophenyl)ethanol;1-(3-methyl-4-nitrophenyl)ethanone;1-(3-methyl-4-nitrophenyl)ethyl acetate (PubChem CID 164999126) has the molecular formula C34H53N3O10S and a molecular weight of 695.88 g/mol. Its IUPAC name is methane;methanethiol;(1R)-1-(3-methyl-4-nitrophenyl)ethanol;1-(3-methyl-4-nitrophenyl)ethanone;1-(3-methyl-4-nitrophenyl)ethyl acetate.

Molecular Properties

Compound Namemethane;methanethiol;(1R)-1-(3-methyl-4-nitrophenyl)ethanol;1-(3-methyl-4-nitrophenyl)ethanone;1-(3-methyl-4-nitrophenyl)ethyl acetate
PubChem CID164999126
Molecular FormulaC34H53N3O10S
Molecular Weight695.88 g/mol
Exact Mass695.35
IUPAC Namemethane;methanethiol;(1R)-1-(3-methyl-4-nitrophenyl)ethanol;1-(3-methyl-4-nitrophenyl)ethanone;1-(3-methyl-4-nitrophenyl)ethyl acetate
SMILESC.C.C.C.CC(=O)OC(C)c1ccc([N+](=O)[O-])c(C)c1.CC(=O)c1ccc([N+](=O)[O-])c(C)c1.CS.Cc1cc([C@@H](C)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4.C9H11NO3.C9H9NO3.CH4S.4CH4/c1-7-6-10(8(2)16-9(3)13)4-5-11(7)12(14)15;2*1-6-5-8(7(2)11)3-4-9(6)10(12)13;1-2;;;;/h4-6,8H,1-3H3;3-5,7,11H,1-2H3;3-5H,1-2H3;2H,1H3;4*1H4/t;7-;;;;;;/m.1....../s1
InChIKeyHZFPWUQPIXOUQJ-GHACSQJASA-N
XLogP9.68
TPSA193.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.88
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-nitrophenyl)ethyl acetate
CID 175007051
1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate
CID 60589453
N,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 134054215
1-(3-acetylphenyl)ethyl acetate
CID 155934907
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630220
(1S)-1-(3-methyl-4-nitrophenyl)ethanamine
CID 96955481
(1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol
CID 63372315
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol
CID 43506318
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide
CID 115884620
N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 4099768
N,3-dimethyl-4-nitro-N-(1-phenylethyl)benzamide
CID 51188121

Frequently Asked Questions

What is the IUPAC name of methane;methanethiol;(1R)-1-(3-methyl-4-nitrophenyl)ethanol;1-(3-methyl-4-nitrophenyl)ethanone;1-(3-methyl-4-nitrophenyl)ethyl acetate?
The IUPAC name of methane;methanethiol;(1R)-1-(3-methyl-4-nitrophenyl)ethanol;1-(3-methyl-4-nitrophenyl)ethanone;1-(3-methyl-4-nitrophenyl)ethyl acetate (CID 164999126) is methane;methanethiol;(1R)-1-(3-methyl-4-nitrophenyl)ethanol;1-(3-methyl-4-nitrophenyl)ethanone;1-(3-methyl-4-nitrophenyl)ethyl acetate.
What is the SMILES notation for methane;methanethiol;(1R)-1-(3-methyl-4-nitrophenyl)ethanol;1-(3-methyl-4-nitrophenyl)ethanone;1-(3-methyl-4-nitrophenyl)ethyl acetate?
The canonical SMILES for methane;methanethiol;(1R)-1-(3-methyl-4-nitrophenyl)ethanol;1-(3-methyl-4-nitrophenyl)ethanone;1-(3-methyl-4-nitrophenyl)ethyl acetate is C.C.C.C.CC(=O)OC(C)c1ccc([N+](=O)[O-])c(C)c1.CC(=O)c1ccc([N+](=O)[O-])c(C)c1.CS.Cc1cc([C@@H](C)O)ccc1[N+](=O)[O-].
What is the InChIKey of methane;methanethiol;(1R)-1-(3-methyl-4-nitrophenyl)ethanol;1-(3-methyl-4-nitrophenyl)ethanone;1-(3-methyl-4-nitrophenyl)ethyl acetate?
The InChIKey is HZFPWUQPIXOUQJ-GHACSQJASA-N. The full InChI is InChI=1S/C11H13NO4.C9H11NO3.C9H9NO3.CH4S.4CH4/c1-7-6-10(8(2)16-9(3)13)4-5-11(7)12(14)15;2*1-6-5-8(7(2)11)3-4-9(6)10(12)13;1-2;;;;/h4-6,8H,1-3H3;3-5,7,11H,1-2H3;3-5H,1-2H3;2H,1H3;4*1H4/t;7-;;;;;;/m.1....../s1.
What are the key properties of methane;methanethiol;(1R)-1-(3-methyl-4-nitrophenyl)ethanol;1-(3-methyl-4-nitrophenyl)ethanone;1-(3-methyl-4-nitrophenyl)ethyl acetate?
methane;methanethiol;(1R)-1-(3-methyl-4-nitrophenyl)ethanol;1-(3-methyl-4-nitrophenyl)ethanone;1-(3-methyl-4-nitrophenyl)ethyl acetate has a molecular weight of 695.88 g/mol, XLogP of 9.68, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methanethiol;(1R)-1-(3-methyl-4-nitrophenyl)ethanol;1-(3-methyl-4-nitrophenyl)ethanone;1-(3-methyl-4-nitrophenyl)ethyl acetate is sourced from PubChem (CID 164999126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).