3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol

C11H15ClN2O3S — CID 113464426

IUPAC3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol
SMILESO=[N+]([O-])c1c(Cl)cccc1NCCSCCCO
InChIInChI=1S/C11H15ClN2O3S/c12-9-3-1-4-10(11(9)14(16)17)13-5-8-18-7-2-6-15/h1,3-4,13,15H,2,5-8H2
InChIKeyUVJJQMVHYWFYCU-UHFFFAOYSA-N
MW290.77 g/mol
LogP2.78
Rot. Bonds8

About 3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol

3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol (PubChem CID 113464426) has the molecular formula C11H15ClN2O3S and a molecular weight of 290.77 g/mol. Its IUPAC name is 3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol
PubChem CID113464426
Molecular FormulaC11H15ClN2O3S
Molecular Weight290.77 g/mol
Exact Mass290.05
IUPAC Name3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol
SMILESO=[N+]([O-])c1c(Cl)cccc1NCCSCCCO
InChIInChI=1S/C11H15ClN2O3S/c12-9-3-1-4-10(11(9)14(16)17)13-5-8-18-7-2-6-15/h1,3-4,13,15H,2,5-8H2
InChIKeyUVJJQMVHYWFYCU-UHFFFAOYSA-N
XLogP2.78
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
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3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
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CID 106307225
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
3-[2-(2-amino-3-methylanilino)ethylsulfanyl]propan-1-ol
CID 106309057
3-(2-hydroxyethylamino)-2-nitrophenol
CID 18984055
2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107849238
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
CID 107324203
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide
CID 103767357

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol (CID 113464426) is 3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol is O=[N+]([O-])c1c(Cl)cccc1NCCSCCCO.
What is the InChIKey of 3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol?
The InChIKey is UVJJQMVHYWFYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3S/c12-9-3-1-4-10(11(9)14(16)17)13-5-8-18-7-2-6-15/h1,3-4,13,15H,2,5-8H2.
What are the key properties of 3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol?
3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol has a molecular weight of 290.77 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 113464426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).