(1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol

C14H15NO5S — CID 103942325

IUPAC(1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol
SMILESCOCc1cccc(Oc2sc([C@@H](C)O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H15NO5S/c1-9(16)13-7-12(15(17)18)14(21-13)20-11-5-3-4-10(6-11)8-19-2/h3-7,9,16H,8H2,1-2H3/t9-/m1/s1
InChIKeyNZCPTSDTVAEVNE-SECBINFHSA-N
MW309.34 g/mol
LogP3.65
Rot. Bonds6

About (1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol

(1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol (PubChem CID 103942325) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is (1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol
PubChem CID103942325
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name(1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol
SMILESCOCc1cccc(Oc2sc([C@@H](C)O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H15NO5S/c1-9(16)13-7-12(15(17)18)14(21-13)20-11-5-3-4-10(6-11)8-19-2/h3-7,9,16H,8H2,1-2H3/t9-/m1/s1
InChIKeyNZCPTSDTVAEVNE-SECBINFHSA-N
XLogP3.65
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
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

3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile
CID 115964585
3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942174
(1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942206
(1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol
CID 103942289
(1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942238
2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile
CID 103942197
1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964643
4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942232
5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile
CID 115501554
2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942344
2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942180
1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964652

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol (CID 103942325) is (1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol is COCc1cccc(Oc2sc([C@@H](C)O)cc2[N+](=O)[O-])c1.
What is the InChIKey of (1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is NZCPTSDTVAEVNE-SECBINFHSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-9(16)13-7-12(15(17)18)14(21-13)20-11-5-3-4-10(6-11)8-19-2/h3-7,9,16H,8H2,1-2H3/t9-/m1/s1.
What are the key properties of (1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol?
(1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 309.34 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103942325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).