(1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol

C11H16N2O5S2 — CID 102884517

IUPAC(1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCC1CS(=O)(=O)CCN1c1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S2/c1-7-6-20(17,18)4-3-12(7)11-9(13(15)16)5-10(19-11)8(2)14/h5,7-8,14H,3-4,6H2,1-2H3/t7?,8-/m1/s1
InChIKeyUKKAMGWDBWUUHM-BRFYHDHCSA-N
MW320.39 g/mol
LogP1.33
Rot. Bonds3

About (1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol

(1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol (PubChem CID 102884517) has the molecular formula C11H16N2O5S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
PubChem CID102884517
Molecular FormulaC11H16N2O5S2
Molecular Weight320.39 g/mol
Exact Mass320.05
IUPAC Name(1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCC1CS(=O)(=O)CCN1c1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S2/c1-7-6-20(17,18)4-3-12(7)11-9(13(15)16)5-10(19-11)8(2)14/h5,7-8,14H,3-4,6H2,1-2H3/t7?,8-/m1/s1
InChIKeyUKKAMGWDBWUUHM-BRFYHDHCSA-N
XLogP1.33
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(1S)-1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941536
1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623258
(1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941989
(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol
CID 104937439
(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103942014
1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623383
(1S)-1-[4-nitro-5-(2,3,5-trimethylpiperidin-1-yl)thiophen-2-yl]ethanol
CID 104939730
(1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941921
(1R)-1-[5-(2-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941489
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperidin-4-ol
CID 113355846
(1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol
CID 103941578
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 103941695

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol (CID 102884517) is (1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol is CC1CS(=O)(=O)CCN1c1sc([C@@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is UKKAMGWDBWUUHM-BRFYHDHCSA-N. The full InChI is InChI=1S/C11H16N2O5S2/c1-7-6-20(17,18)4-3-12(7)11-9(13(15)16)5-10(19-11)8(2)14/h5,7-8,14H,3-4,6H2,1-2H3/t7?,8-/m1/s1.
What are the key properties of (1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol?
(1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 320.39 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 102884517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).