[4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol

C12H16N2O5S — CID 102884547

IUPAC[4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol
SMILESCC1CS(=O)(=O)CCN1c1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-9-8-20(18,19)5-4-13(9)11-3-2-10(7-15)6-12(11)14(16)17/h2-3,6,9,15H,4-5,7-8H2,1H3
InChIKeyDTNQGBPVNALSNZ-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.71
Rot. Bonds3

About [4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol

[4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol (PubChem CID 102884547) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is [4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol
PubChem CID102884547
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name[4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol
SMILESCC1CS(=O)(=O)CCN1c1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-9-8-20(18,19)5-4-13(9)11-3-2-10(7-15)6-12(11)14(16)17/h2-3,6,9,15H,4-5,7-8H2,1H3
InChIKeyDTNQGBPVNALSNZ-UHFFFAOYSA-N
XLogP0.71
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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

[1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol
CID 61411135
[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanol
CID 102884600
1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol
CID 80702841
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407
5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile
CID 102883397
(1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 102884517
1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine
CID 62329826
[4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol
CID 62974876
(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369
[4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol
CID 102933448
4-(5-bromo-3-nitro-2-pyridinyl)-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102885954
4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine
CID 107080268

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol?
The IUPAC name of [4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol (CID 102884547) is [4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol.
What is the SMILES notation for [4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol?
The canonical SMILES for [4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol is CC1CS(=O)(=O)CCN1c1ccc(CO)cc1[N+](=O)[O-].
What is the InChIKey of [4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol?
The InChIKey is DTNQGBPVNALSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-9-8-20(18,19)5-4-13(9)11-3-2-10(7-15)6-12(11)14(16)17/h2-3,6,9,15H,4-5,7-8H2,1H3.
What are the key properties of [4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol?
[4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol has a molecular weight of 300.34 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol is sourced from PubChem (CID 102884547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).