1,1-dihydroxy-2-[(4-nitrophenyl)methyl]-1,4-thiazinane

C11H16N2O4S — CID 141014779

IUPAC1,1-dihydroxy-2-[(4-nitrophenyl)methyl]-1,4-thiazinane
SMILESO=[N+]([O-])c1ccc(CC2CNCCS2(O)O)cc1
InChIInChI=1S/C11H16N2O4S/c14-13(15)10-3-1-9(2-4-10)7-11-8-12-5-6-18(11,16)17/h1-4,11-12,16-17H,5-8H2
InChIKeyGHCSDWLKDDEVOC-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.86
Rot. Bonds3

About 1,1-dihydroxy-2-[(4-nitrophenyl)methyl]-1,4-thiazinane

1,1-dihydroxy-2-[(4-nitrophenyl)methyl]-1,4-thiazinane (PubChem CID 141014779) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 1,1-dihydroxy-2-[(4-nitrophenyl)methyl]-1,4-thiazinane.

Molecular Properties

Compound Name1,1-dihydroxy-2-[(4-nitrophenyl)methyl]-1,4-thiazinane
PubChem CID141014779
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name1,1-dihydroxy-2-[(4-nitrophenyl)methyl]-1,4-thiazinane
SMILESO=[N+]([O-])c1ccc(CC2CNCCS2(O)O)cc1
InChIInChI=1S/C11H16N2O4S/c14-13(15)10-3-1-9(2-4-10)7-11-8-12-5-6-18(11,16)17/h1-4,11-12,16-17H,5-8H2
InChIKeyGHCSDWLKDDEVOC-UHFFFAOYSA-N
XLogP1.86
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[3-(2-Nitrophenyl)-2-propen-1-yl]thiomorpholine
CID 783356
4-(4-Nitrobenzyl)thiomorpholine
CID 762900
1-[2-(4-Nitrophenyl)ethyl]piperazine
CID 14985965
2-(4-Nitrophenyl)-1,3-thiazolidine
CID 2771066
n-[2-(4-Nitrophenyl)ethyl]propan-1-amine
CID 220570
4-(4-Nitrophenyl)-1,3-thiazolidine
CID 70021
N'-[(4-nitrophenyl)methyl]-N-[2-[2-[6-[(4-nitrophenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine
CID 13500920
(2S)-2-[(E)-2-(4-nitrophenyl)ethenyl]piperidine
CID 76335880
4-(4-Nitrophenyl)piperidine
CID 15925817
Hydrogen sulfate;1-[4-(4-nitrophenyl)-1,3-dithiol-2-ylidene]piperidin-1-ium
CID 24198610
N-[2-(4-nitrophenyl)ethyl]cyclohexanamine
CID 220548
4-Nitrobenzyl(2-aminoethyl) sulfide
CID 13628019

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxy-2-[(4-nitrophenyl)methyl]-1,4-thiazinane?
The IUPAC name of 1,1-dihydroxy-2-[(4-nitrophenyl)methyl]-1,4-thiazinane (CID 141014779) is 1,1-dihydroxy-2-[(4-nitrophenyl)methyl]-1,4-thiazinane.
What is the SMILES notation for 1,1-dihydroxy-2-[(4-nitrophenyl)methyl]-1,4-thiazinane?
The canonical SMILES for 1,1-dihydroxy-2-[(4-nitrophenyl)methyl]-1,4-thiazinane is O=[N+]([O-])c1ccc(CC2CNCCS2(O)O)cc1.
What is the InChIKey of 1,1-dihydroxy-2-[(4-nitrophenyl)methyl]-1,4-thiazinane?
The InChIKey is GHCSDWLKDDEVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c14-13(15)10-3-1-9(2-4-10)7-11-8-12-5-6-18(11,16)17/h1-4,11-12,16-17H,5-8H2.
What are the key properties of 1,1-dihydroxy-2-[(4-nitrophenyl)methyl]-1,4-thiazinane?
1,1-dihydroxy-2-[(4-nitrophenyl)methyl]-1,4-thiazinane has a molecular weight of 272.33 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxy-2-[(4-nitrophenyl)methyl]-1,4-thiazinane is sourced from PubChem (CID 141014779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).