(1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol

C12H16N2O5S — CID 78939765

IUPAC(1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
SMILESC[C@H](O)c1ccc(N2CCS(=O)(=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5S/c1-9(15)10-2-3-11(12(8-10)14(16)17)13-4-6-20(18,19)7-5-13/h2-3,8-9,15H,4-7H2,1H3/t9-/m0/s1
InChIKeyNUTYTFHUQAFQSM-VIFPVBQESA-N
MW300.34 g/mol
LogP0.88
Rot. Bonds3

About (1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol

(1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol (PubChem CID 78939765) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is (1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
PubChem CID78939765
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name(1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
SMILESC[C@H](O)c1ccc(N2CCS(=O)(=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5S/c1-9(15)10-2-3-11(12(8-10)14(16)17)13-4-6-20(18,19)7-5-13/h2-3,8-9,15H,4-7H2,1H3/t9-/m0/s1
InChIKeyNUTYTFHUQAFQSM-VIFPVBQESA-N
XLogP0.88
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 ≤ 50.88
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

(1R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 63371043
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
1-[4-(4,4-dimethylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 62930557
1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
CID 106836482
1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol
CID 43586220
(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol
CID 78946719
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one
CID 63371876
(1S)-1-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol
CID 104921387
1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845
1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959789
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959765
4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1-methyl-1,4-diazepan-2-one
CID 102889540

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol (CID 78939765) is (1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol is C[C@H](O)c1ccc(N2CCS(=O)(=O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of (1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol?
The InChIKey is NUTYTFHUQAFQSM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-9(15)10-2-3-11(12(8-10)14(16)17)13-4-6-20(18,19)7-5-13/h2-3,8-9,15H,4-7H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol?
(1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol has a molecular weight of 300.34 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol is sourced from PubChem (CID 78939765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).