2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline

C11H12Cl2N2O2S — CID 106891636

IUPAC2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(NCC2CCCS2)c(Cl)c1
InChIInChI=1S/C11H12Cl2N2O2S/c12-9-4-7(15(16)17)5-10(13)11(9)14-6-8-2-1-3-18-8/h4-5,8,14H,1-3,6H2
InChIKeySNYNZBKKWYHDAY-UHFFFAOYSA-N
MW307.20 g/mol
LogP4.21
Rot. Bonds4

About 2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline

2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline (PubChem CID 106891636) has the molecular formula C11H12Cl2N2O2S and a molecular weight of 307.20 g/mol. Its IUPAC name is 2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline
PubChem CID106891636
Molecular FormulaC11H12Cl2N2O2S
Molecular Weight307.20 g/mol
Exact Mass306.00
IUPAC Name2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(NCC2CCCS2)c(Cl)c1
InChIInChI=1S/C11H12Cl2N2O2S/c12-9-4-7(15(16)17)5-10(13)11(9)14-6-8-2-1-3-18-8/h4-5,8,14H,1-3,6H2
InChIKeySNYNZBKKWYHDAY-UHFFFAOYSA-N
XLogP4.21
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine
CID 80586665
[2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol
CID 106891612
2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
CID 106890621
2,6-dichloro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106891755
4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585301
6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine
CID 80586477
methyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate
CID 166216897
2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 106891562
2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline
CID 106012965
3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine
CID 80612568
2-(methylamino)-5-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 80584147
2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline
CID 104917235

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline?
The IUPAC name of 2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline (CID 106891636) is 2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline.
What is the SMILES notation for 2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline?
The canonical SMILES for 2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline is O=[N+]([O-])c1cc(Cl)c(NCC2CCCS2)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline?
The InChIKey is SNYNZBKKWYHDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O2S/c12-9-4-7(15(16)17)5-10(13)11(9)14-6-8-2-1-3-18-8/h4-5,8,14H,1-3,6H2.
What are the key properties of 2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline?
2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline has a molecular weight of 307.20 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline is sourced from PubChem (CID 106891636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).