1-chloro-3-nitro-2-(1-sulfosulfanylpropan-2-yl)benzene

C9H10ClNO5S2 — CID 134882681

IUPAC1-chloro-3-nitro-2-(1-sulfosulfanylpropan-2-yl)benzene
SMILESCC(CSS(=O)(=O)O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO5S2/c1-6(5-17-18(14,15)16)9-7(10)3-2-4-8(9)11(12)13/h2-4,6H,5H2,1H3,(H,14,15,16)
InChIKeyMAYHXIWWZSNSOG-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.89
Rot. Bonds5

About 1-chloro-3-nitro-2-(1-sulfosulfanylpropan-2-yl)benzene

1-chloro-3-nitro-2-(1-sulfosulfanylpropan-2-yl)benzene (PubChem CID 134882681) has the molecular formula C9H10ClNO5S2 and a molecular weight of 311.77 g/mol. Its IUPAC name is 1-chloro-3-nitro-2-(1-sulfosulfanylpropan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-3-nitro-2-(1-sulfosulfanylpropan-2-yl)benzene
PubChem CID134882681
Molecular FormulaC9H10ClNO5S2
Molecular Weight311.77 g/mol
Exact Mass310.97
IUPAC Name1-chloro-3-nitro-2-(1-sulfosulfanylpropan-2-yl)benzene
SMILESCC(CSS(=O)(=O)O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO5S2/c1-6(5-17-18(14,15)16)9-7(10)3-2-4-8(9)11(12)13/h2-4,6H,5H2,1H3,(H,14,15,16)
InChIKeyMAYHXIWWZSNSOG-UHFFFAOYSA-N
XLogP2.89
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol
CID 170828470
1-chloro-2-nitrobenzene;methanol
CID 157371441
3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171870679
4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901415
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448
1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one
CID 146654141
3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one
CID 63747350
2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide
CID 119973074
ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
CID 129405938
N-(2-amino-2-methylpropyl)-2-chloro-6-nitrobenzenesulfonamide
CID 119988199
3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 113484804

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-nitro-2-(1-sulfosulfanylpropan-2-yl)benzene?
The IUPAC name of 1-chloro-3-nitro-2-(1-sulfosulfanylpropan-2-yl)benzene (CID 134882681) is 1-chloro-3-nitro-2-(1-sulfosulfanylpropan-2-yl)benzene.
What is the SMILES notation for 1-chloro-3-nitro-2-(1-sulfosulfanylpropan-2-yl)benzene?
The canonical SMILES for 1-chloro-3-nitro-2-(1-sulfosulfanylpropan-2-yl)benzene is CC(CSS(=O)(=O)O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 1-chloro-3-nitro-2-(1-sulfosulfanylpropan-2-yl)benzene?
The InChIKey is MAYHXIWWZSNSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO5S2/c1-6(5-17-18(14,15)16)9-7(10)3-2-4-8(9)11(12)13/h2-4,6H,5H2,1H3,(H,14,15,16).
What are the key properties of 1-chloro-3-nitro-2-(1-sulfosulfanylpropan-2-yl)benzene?
1-chloro-3-nitro-2-(1-sulfosulfanylpropan-2-yl)benzene has a molecular weight of 311.77 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-nitro-2-(1-sulfosulfanylpropan-2-yl)benzene is sourced from PubChem (CID 134882681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).