[(1R,2R)-2-nitro-1-(3-nitrophenyl)-2-propylsulfanylethyl] acetate

C13H16N2O6S — CID 135012601

IUPAC[(1R,2R)-2-nitro-1-(3-nitrophenyl)-2-propylsulfanylethyl] acetate
SMILESCCCS[C@H]([C@H](OC(C)=O)c1cccc([N+](=O)[O-])c1)[N+](=O)[O-]
InChIInChI=1S/C13H16N2O6S/c1-3-7-22-13(15(19)20)12(21-9(2)16)10-5-4-6-11(8-10)14(17)18/h4-6,8,12-13H,3,7H2,1-2H3/t12-,13-/m1/s1
InChIKeyWONKXDDHXUIYNL-CHWSQXEVSA-N
MW328.35 g/mol
LogP2.94
Rot. Bonds8

About [(1R,2R)-2-nitro-1-(3-nitrophenyl)-2-propylsulfanylethyl] acetate

[(1R,2R)-2-nitro-1-(3-nitrophenyl)-2-propylsulfanylethyl] acetate (PubChem CID 135012601) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is [(1R,2R)-2-nitro-1-(3-nitrophenyl)-2-propylsulfanylethyl] acetate.

Molecular Properties

Compound Name[(1R,2R)-2-nitro-1-(3-nitrophenyl)-2-propylsulfanylethyl] acetate
PubChem CID135012601
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Name[(1R,2R)-2-nitro-1-(3-nitrophenyl)-2-propylsulfanylethyl] acetate
SMILESCCCS[C@H]([C@H](OC(C)=O)c1cccc([N+](=O)[O-])c1)[N+](=O)[O-]
InChIInChI=1S/C13H16N2O6S/c1-3-7-22-13(15(19)20)12(21-9(2)16)10-5-4-6-11(8-10)14(17)18/h4-6,8,12-13H,3,7H2,1-2H3/t12-,13-/m1/s1
InChIKeyWONKXDDHXUIYNL-CHWSQXEVSA-N
XLogP2.94
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide
CID 4269008
methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate
CID 10474494
2-(3-nitrophenyl)heptanoic acid
CID 22640684
S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate
CID 170822033
(2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol
CID 97221127
2-(3-nitrophenyl)pentanamide
CID 142403572
1-(3-nitrophenyl)butan-1-amine
CID 43200371
[1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate
CID 7409760
butyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 102523354
ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate
CID 54208545
(4-ethoxyphenyl)-(3-nitrophenyl)methanamine
CID 70193824
(R)-(4-ethoxyphenyl)-(3-nitrophenyl)methanol
CID 100803960

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-nitro-1-(3-nitrophenyl)-2-propylsulfanylethyl] acetate?
The IUPAC name of [(1R,2R)-2-nitro-1-(3-nitrophenyl)-2-propylsulfanylethyl] acetate (CID 135012601) is [(1R,2R)-2-nitro-1-(3-nitrophenyl)-2-propylsulfanylethyl] acetate.
What is the SMILES notation for [(1R,2R)-2-nitro-1-(3-nitrophenyl)-2-propylsulfanylethyl] acetate?
The canonical SMILES for [(1R,2R)-2-nitro-1-(3-nitrophenyl)-2-propylsulfanylethyl] acetate is CCCS[C@H]([C@H](OC(C)=O)c1cccc([N+](=O)[O-])c1)[N+](=O)[O-].
What is the InChIKey of [(1R,2R)-2-nitro-1-(3-nitrophenyl)-2-propylsulfanylethyl] acetate?
The InChIKey is WONKXDDHXUIYNL-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-3-7-22-13(15(19)20)12(21-9(2)16)10-5-4-6-11(8-10)14(17)18/h4-6,8,12-13H,3,7H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of [(1R,2R)-2-nitro-1-(3-nitrophenyl)-2-propylsulfanylethyl] acetate?
[(1R,2R)-2-nitro-1-(3-nitrophenyl)-2-propylsulfanylethyl] acetate has a molecular weight of 328.35 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-nitro-1-(3-nitrophenyl)-2-propylsulfanylethyl] acetate is sourced from PubChem (CID 135012601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).