(1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol

C13H12ClNO4S — CID 104890274

IUPAC(1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)s1
InChIInChI=1S/C13H12ClNO4S/c1-8(16)11-6-9(15(17)18)2-4-12(11)19-7-10-3-5-13(14)20-10/h2-6,8,16H,7H2,1H3/t8-/m0/s1
InChIKeyYMLKPIBKWRPBLC-QMMMGPOBSA-N
MW313.76 g/mol
LogP3.94
Rot. Bonds5

About (1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol

(1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol (PubChem CID 104890274) has the molecular formula C13H12ClNO4S and a molecular weight of 313.76 g/mol. Its IUPAC name is (1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol
PubChem CID104890274
Molecular FormulaC13H12ClNO4S
Molecular Weight313.76 g/mol
Exact Mass313.02
IUPAC Name(1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)s1
InChIInChI=1S/C13H12ClNO4S/c1-8(16)11-6-9(15(17)18)2-4-12(11)19-7-10-3-5-13(14)20-10/h2-6,8,16H,7H2,1H3/t8-/m0/s1
InChIKeyYMLKPIBKWRPBLC-QMMMGPOBSA-N
XLogP3.94
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.94
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

(1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol
CID 104890213
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
(1R)-1-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]ethanol
CID 104890071
1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol
CID 116541977
(1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol
CID 104890302
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
(1R)-1-[2-(2-fluoroethoxy)-5-nitrophenyl]ethanol
CID 104890135
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
(1S)-1-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-5-nitrophenyl]ethanol
CID 104890472
1-[2-[(3-methyl-2-pyridinyl)methoxy]-5-nitrophenyl]ethanol
CID 116541889
1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone
CID 15508514
(1R)-1-[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 63364333

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol (CID 104890274) is (1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol is C[C@H](O)c1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)s1.
What is the InChIKey of (1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol?
The InChIKey is YMLKPIBKWRPBLC-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12ClNO4S/c1-8(16)11-6-9(15(17)18)2-4-12(11)19-7-10-3-5-13(14)20-10/h2-6,8,16H,7H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol?
(1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol has a molecular weight of 313.76 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol is sourced from PubChem (CID 104890274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).