1-[3-[2-(4-nitrophenyl)ethylsulfanyl]phenyl]ethanol

C16H17NO3S — CID 64666352

IUPAC1-[3-[2-(4-nitrophenyl)ethylsulfanyl]phenyl]ethanol
SMILESCC(O)c1cccc(SCCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H17NO3S/c1-12(18)14-3-2-4-16(11-14)21-10-9-13-5-7-15(8-6-13)17(19)20/h2-8,11-12,18H,9-10H2,1H3
InChIKeyGCLHKJYZEAVROI-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.98
Rot. Bonds6

About 1-[3-[2-(4-nitrophenyl)ethylsulfanyl]phenyl]ethanol

1-[3-[2-(4-nitrophenyl)ethylsulfanyl]phenyl]ethanol (PubChem CID 64666352) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-[3-[2-(4-nitrophenyl)ethylsulfanyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-[2-(4-nitrophenyl)ethylsulfanyl]phenyl]ethanol
PubChem CID64666352
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name1-[3-[2-(4-nitrophenyl)ethylsulfanyl]phenyl]ethanol
SMILESCC(O)c1cccc(SCCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H17NO3S/c1-12(18)14-3-2-4-16(11-14)21-10-9-13-5-7-15(8-6-13)17(19)20/h2-8,11-12,18H,9-10H2,1H3
InChIKeyGCLHKJYZEAVROI-UHFFFAOYSA-N
XLogP3.98
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(2-phenylethylsulfanyl)phenyl]ethanol
CID 64665944
(1R)-1-(3-propylsulfanylphenyl)ethanol
CID 96718323
(1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol
CID 78933389
1-[3-(2-phenylethylsulfanyl)phenyl]ethanamine
CID 64662525
2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid
CID 43519862
1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol
CID 114382675
1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol
CID 114476943
(2S)-2-hydroxy-N-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide
CID 124504784
2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60976525
1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene
CID 41258841
2-[3-(1-hydroxyethyl)phenyl]sulfanylacetamide
CID 64665949
(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol
CID 52506797

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-nitrophenyl)ethylsulfanyl]phenyl]ethanol?
The IUPAC name of 1-[3-[2-(4-nitrophenyl)ethylsulfanyl]phenyl]ethanol (CID 64666352) is 1-[3-[2-(4-nitrophenyl)ethylsulfanyl]phenyl]ethanol.
What is the SMILES notation for 1-[3-[2-(4-nitrophenyl)ethylsulfanyl]phenyl]ethanol?
The canonical SMILES for 1-[3-[2-(4-nitrophenyl)ethylsulfanyl]phenyl]ethanol is CC(O)c1cccc(SCCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-[3-[2-(4-nitrophenyl)ethylsulfanyl]phenyl]ethanol?
The InChIKey is GCLHKJYZEAVROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-12(18)14-3-2-4-16(11-14)21-10-9-13-5-7-15(8-6-13)17(19)20/h2-8,11-12,18H,9-10H2,1H3.
What are the key properties of 1-[3-[2-(4-nitrophenyl)ethylsulfanyl]phenyl]ethanol?
1-[3-[2-(4-nitrophenyl)ethylsulfanyl]phenyl]ethanol has a molecular weight of 303.38 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-nitrophenyl)ethylsulfanyl]phenyl]ethanol is sourced from PubChem (CID 64666352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).