3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol

C15H15NO3S — CID 170764570

IUPAC3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol
SMILESO=[N+]([O-])c1ccc(SC(CCO)c2ccccc2)cc1
InChIInChI=1S/C15H15NO3S/c17-11-10-15(12-4-2-1-3-5-12)20-14-8-6-13(7-9-14)16(18)19/h1-9,15,17H,10-11H2
InChIKeyHVZMYEDBPNKZRT-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.81
Rot. Bonds6

About 3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol

3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol (PubChem CID 170764570) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol.

Molecular Properties

Compound Name3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol
PubChem CID170764570
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol
SMILESO=[N+]([O-])c1ccc(SC(CCO)c2ccccc2)cc1
InChIInChI=1S/C15H15NO3S/c17-11-10-15(12-4-2-1-3-5-12)20-14-8-6-13(7-9-14)16(18)19/h1-9,15,17H,10-11H2
InChIKeyHVZMYEDBPNKZRT-UHFFFAOYSA-N
XLogP3.81
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.81
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-benzhydrylsulfanyl-4-nitrobenzene
CID 13441774
3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11279957
methyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
CID 134846684
(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one
CID 7021259
2-(4-nitrophenyl)sulfanyl-2-phenylacetohydrazide
CID 63581022
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850
3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid
CID 60650898
4-[(4-nitrophenyl)methylamino]-3-phenylbutan-1-ol
CID 111449092
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
carbonic acid;ethane-1,2-diol;nitrobenzene
CID 175059732
4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 61243473
4-(4-nitrophenyl)-4-phenylbutanoic acid
CID 70520346

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol?
The IUPAC name of 3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol (CID 170764570) is 3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol.
What is the SMILES notation for 3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol?
The canonical SMILES for 3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol is O=[N+]([O-])c1ccc(SC(CCO)c2ccccc2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol?
The InChIKey is HVZMYEDBPNKZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c17-11-10-15(12-4-2-1-3-5-12)20-14-8-6-13(7-9-14)16(18)19/h1-9,15,17H,10-11H2.
What are the key properties of 3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol?
3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol has a molecular weight of 289.36 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol is sourced from PubChem (CID 170764570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).