(1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol

C12H18N2O4S — CID 103941578

IUPAC(1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])c(N2CCCCC2CO)s1
InChIInChI=1S/C12H18N2O4S/c1-8(16)11-6-10(14(17)18)12(19-11)13-5-3-2-4-9(13)7-15/h6,8-9,15-16H,2-5,7H2,1H3/t8-,9?/m0/s1
InChIKeyKAHOHYSEWNVLTJ-IENPIDJESA-N
MW286.35 g/mol
LogP2.06
Rot. Bonds4

About (1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol

(1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol (PubChem CID 103941578) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is (1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol
PubChem CID103941578
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])c(N2CCCCC2CO)s1
InChIInChI=1S/C12H18N2O4S/c1-8(16)11-6-10(14(17)18)12(19-11)13-5-3-2-4-9(13)7-15/h6,8-9,15-16H,2-5,7H2,1H3/t8-,9?/m0/s1
InChIKeyKAHOHYSEWNVLTJ-IENPIDJESA-N
XLogP2.06
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.06
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'}

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Related Compounds

(1R)-1-[5-(2-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941489
(1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 104690595
1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623258
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 103941695
[(2R)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-2-yl]methanol
CID 133441267
(1R)-1-[5-(4-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941606
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperidin-4-ol
CID 113355846
(1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941989
1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 104690165
(1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 102884517
(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103942014
(1S)-1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941536

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol (CID 103941578) is (1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol is C[C@H](O)c1cc([N+](=O)[O-])c(N2CCCCC2CO)s1.
What is the InChIKey of (1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is KAHOHYSEWNVLTJ-IENPIDJESA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8(16)11-6-10(14(17)18)12(19-11)13-5-3-2-4-9(13)7-15/h6,8-9,15-16H,2-5,7H2,1H3/t8-,9?/m0/s1.
What are the key properties of (1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol?
(1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 286.35 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103941578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).