1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene

C15H14N2O4S — CID 41258841

IUPAC1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene
SMILESC[C@@H](SCc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O4S/c1-11(13-3-2-4-15(9-13)17(20)21)22-10-12-5-7-14(8-6-12)16(18)19/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeyGSIDBAQKUVYUEE-LLVKDONJSA-N
MW318.35 g/mol
LogP4.50
Rot. Bonds6

About 1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene

1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene (PubChem CID 41258841) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene.

Molecular Properties

Compound Name1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene
PubChem CID41258841
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene
SMILESC[C@@H](SCc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O4S/c1-11(13-3-2-4-15(9-13)17(20)21)22-10-12-5-7-14(8-6-12)16(18)19/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeyGSIDBAQKUVYUEE-LLVKDONJSA-N
XLogP4.50
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol
CID 97221127
1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene
CID 67574968
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine
CID 66217864
2-[(1S)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438448
2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438445
1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene
CID 134930183
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene?
The IUPAC name of 1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene (CID 41258841) is 1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene.
What is the SMILES notation for 1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene?
The canonical SMILES for 1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene is C[C@@H](SCc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene?
The InChIKey is GSIDBAQKUVYUEE-LLVKDONJSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-11(13-3-2-4-15(9-13)17(20)21)22-10-12-5-7-14(8-6-12)16(18)19/h2-9,11H,10H2,1H3/t11-/m1/s1.
What are the key properties of 1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene?
1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene has a molecular weight of 318.35 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene is sourced from PubChem (CID 41258841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).