(1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol

C13H20N2O3S — CID 103941989

IUPAC(1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCC1CCC(C)N(c2sc([C@H](C)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H20N2O3S/c1-8-4-5-9(2)14(7-8)13-11(15(17)18)6-12(19-13)10(3)16/h6,8-10,16H,4-5,7H2,1-3H3/t8?,9?,10-/m0/s1
InChIKeyIUMMEIWALVNXCE-RTBKNWGFSA-N
MW284.38 g/mol
LogP3.33
Rot. Bonds3

About (1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol

(1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol (PubChem CID 103941989) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is (1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
PubChem CID103941989
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name(1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCC1CCC(C)N(c2sc([C@H](C)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H20N2O3S/c1-8-4-5-9(2)14(7-8)13-11(15(17)18)6-12(19-13)10(3)16/h6,8-10,16H,4-5,7H2,1-3H3/t8?,9?,10-/m0/s1
InChIKeyIUMMEIWALVNXCE-RTBKNWGFSA-N
XLogP3.33
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
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

1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623258
(1S)-1-[4-nitro-5-(2,3,5-trimethylpiperidin-1-yl)thiophen-2-yl]ethanol
CID 104939730
(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
(1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 102884517
1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623383
(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
(1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 104690595
2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 103942091

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol (CID 103941989) is (1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol is CC1CCC(C)N(c2sc([C@H](C)O)cc2[N+](=O)[O-])C1.
What is the InChIKey of (1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is IUMMEIWALVNXCE-RTBKNWGFSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-8-4-5-9(2)14(7-8)13-11(15(17)18)6-12(19-13)10(3)16/h6,8-10,16H,4-5,7H2,1-3H3/t8?,9?,10-/m0/s1.
What are the key properties of (1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol?
(1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 284.38 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103941989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).