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

C14H15NO4S — CID 103942206

IUPAC(1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol
SMILESCCc1ccc(Oc2sc([C@H](C)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H15NO4S/c1-3-10-4-6-11(7-5-10)19-14-12(15(17)18)8-13(20-14)9(2)16/h4-9,16H,3H2,1-2H3/t9-/m0/s1
InChIKeyOEYPGCBJDPBUJN-VIFPVBQESA-N
MW293.34 g/mol
LogP4.06
Rot. Bonds5

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

(1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol (PubChem CID 103942206) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is (1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol
PubChem CID103942206
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name(1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol
SMILESCCc1ccc(Oc2sc([C@H](C)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H15NO4S/c1-3-10-4-6-11(7-5-10)19-14-12(15(17)18)8-13(20-14)9(2)16/h4-9,16H,3H2,1-2H3/t9-/m0/s1
InChIKeyOEYPGCBJDPBUJN-VIFPVBQESA-N
XLogP4.06
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 54.06
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

2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile
CID 103942197
(1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol
CID 103942289
4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942232
(1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol
CID 103942325
1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964643
2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942344
(1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942238
(1S)-1-[5-(2-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942348
3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile
CID 115964585
3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942174
1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964652
(1R)-1-[5-(2,5-dichlorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942191

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol (CID 103942206) is (1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol is CCc1ccc(Oc2sc([C@H](C)O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is OEYPGCBJDPBUJN-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15NO4S/c1-3-10-4-6-11(7-5-10)19-14-12(15(17)18)8-13(20-14)9(2)16/h4-9,16H,3H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol?
(1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 293.34 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103942206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).