(1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol

C15H15NO4S — CID 63647157

IUPAC(1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol
SMILESCSc1ccc(Oc2ccc([C@@H](C)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15NO4S/c1-10(17)11-3-8-15(14(9-11)16(18)19)20-12-4-6-13(21-2)7-5-12/h3-10,17H,1-2H3/t10-/m1/s1
InChIKeyBDEFGCKZHYJKDS-SNVBAGLBSA-N
MW305.36 g/mol
LogP4.16
Rot. Bonds5

About (1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol

(1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol (PubChem CID 63647157) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is (1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol
PubChem CID63647157
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name(1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol
SMILESCSc1ccc(Oc2ccc([C@@H](C)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15NO4S/c1-10(17)11-3-8-15(14(9-11)16(18)19)20-12-4-6-13(21-2)7-5-12/h3-10,17H,1-2H3/t10-/m1/s1
InChIKeyBDEFGCKZHYJKDS-SNVBAGLBSA-N
XLogP4.16
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 54.16
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-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol
CID 43506318
(1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol
CID 63372315
(1R)-1-[4-(3-fluorophenoxy)-3-nitrophenyl]ethanol
CID 63372353
(1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol
CID 78938640
(1R)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol
CID 81314476
(1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol
CID 81314478
1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol
CID 43506591
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
(1R)-1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanol
CID 63372390
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanol
CID 103201806
(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol
CID 52506797
(1S)-1-[4-(4-chloro-2-nitrophenoxy)-3-fluorophenyl]ethanol
CID 78938627

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol (CID 63647157) is (1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol is CSc1ccc(Oc2ccc([C@@H](C)O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol?
The InChIKey is BDEFGCKZHYJKDS-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-10(17)11-3-8-15(14(9-11)16(18)19)20-12-4-6-13(21-2)7-5-12/h3-10,17H,1-2H3/t10-/m1/s1.
What are the key properties of (1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol?
(1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol has a molecular weight of 305.36 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol is sourced from PubChem (CID 63647157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).