1-(3-nitro-4-phenylsulfanylphenyl)ethanol

C14H13NO3S — CID 63813968

IUPAC1-(3-nitro-4-phenylsulfanylphenyl)ethanol
SMILESCC(O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO3S/c1-10(16)11-7-8-14(13(9-11)15(17)18)19-12-5-3-2-4-6-12/h2-10,16H,1H3
InChIKeyJEGWODLKNROQGH-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.80
Rot. Bonds4

About 1-(3-nitro-4-phenylsulfanylphenyl)ethanol

1-(3-nitro-4-phenylsulfanylphenyl)ethanol (PubChem CID 63813968) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(3-nitro-4-phenylsulfanylphenyl)ethanol.

Molecular Properties

Compound Name1-(3-nitro-4-phenylsulfanylphenyl)ethanol
PubChem CID63813968
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name1-(3-nitro-4-phenylsulfanylphenyl)ethanol
SMILESCC(O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO3S/c1-10(16)11-7-8-14(13(9-11)15(17)18)19-12-5-3-2-4-6-12/h2-10,16H,1H3
InChIKeyJEGWODLKNROQGH-UHFFFAOYSA-N
XLogP3.80
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.80
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-[4-(3-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
CID 63835969
1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
CID 63813423
(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol
CID 78951818
(1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 78952061
(1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol
CID 55238144
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 63835088
(1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol
CID 78952066
1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene
CID 59410267
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
CID 78951445
4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
CID 67040361
N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide
CID 9279167

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-4-phenylsulfanylphenyl)ethanol?
The IUPAC name of 1-(3-nitro-4-phenylsulfanylphenyl)ethanol (CID 63813968) is 1-(3-nitro-4-phenylsulfanylphenyl)ethanol.
What is the SMILES notation for 1-(3-nitro-4-phenylsulfanylphenyl)ethanol?
The canonical SMILES for 1-(3-nitro-4-phenylsulfanylphenyl)ethanol is CC(O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitro-4-phenylsulfanylphenyl)ethanol?
The InChIKey is JEGWODLKNROQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-10(16)11-7-8-14(13(9-11)15(17)18)19-12-5-3-2-4-6-12/h2-10,16H,1H3.
What are the key properties of 1-(3-nitro-4-phenylsulfanylphenyl)ethanol?
1-(3-nitro-4-phenylsulfanylphenyl)ethanol has a molecular weight of 275.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-4-phenylsulfanylphenyl)ethanol is sourced from PubChem (CID 63813968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).