ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine

C18H35N3O3S — CID 153397624

IUPACethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine
SMILESCC.CC.CC.NSc1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3S.3C2H6/c13-19-10-1-2-11(12(7-10)15(16)17)14-8-9-3-5-18-6-4-9;3*1-2/h1-2,7,9,14H,3-6,8,13H2;3*1-2H3
InChIKeyXSROTOCQTATOTQ-UHFFFAOYSA-N
MW373.56 g/mol
LogP5.48
Rot. Bonds5

About ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine

ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine (PubChem CID 153397624) has the molecular formula C18H35N3O3S and a molecular weight of 373.56 g/mol. Its IUPAC name is ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine.

Molecular Properties

Compound Nameethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine
PubChem CID153397624
Molecular FormulaC18H35N3O3S
Molecular Weight373.56 g/mol
Exact Mass373.24
IUPAC Nameethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine
SMILESCC.CC.CC.NSc1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3S.3C2H6/c13-19-10-1-2-11(12(7-10)15(16)17)14-8-9-3-5-18-6-4-9;3*1-2/h1-2,7,9,14H,3-6,8,13H2;3*1-2H3
InChIKeyXSROTOCQTATOTQ-UHFFFAOYSA-N
XLogP5.48
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.56
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine
CID 142622471
tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate
CID 134318141
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
[3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid
CID 68840729
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
CID 126480776
S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine
CID 134333717
N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide
CID 157296128
6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 62387210
5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386853
N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
CID 82993045
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317

Frequently Asked Questions

What is the IUPAC name of ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine?
The IUPAC name of ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine (CID 153397624) is ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine.
What is the SMILES notation for ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine?
The canonical SMILES for ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine is CC.CC.CC.NSc1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine?
The InChIKey is XSROTOCQTATOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S.3C2H6/c13-19-10-1-2-11(12(7-10)15(16)17)14-8-9-3-5-18-6-4-9;3*1-2/h1-2,7,9,14H,3-6,8,13H2;3*1-2H3.
What are the key properties of ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine?
ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine has a molecular weight of 373.56 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine is sourced from PubChem (CID 153397624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).