[4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol

C15H15NO3S — CID 83518630

IUPAC[4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol
SMILESO=[N+]([O-])c1ccc(CSCc2ccc(CO)cc2)cc1
InChIInChI=1S/C15H15NO3S/c17-9-12-1-3-13(4-2-12)10-20-11-14-5-7-15(8-6-14)16(18)19/h1-8,17H,9-11H2
InChIKeyZBIARJJLFZJKDC-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.52
Rot. Bonds6

About [4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol

[4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol (PubChem CID 83518630) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is [4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol
PubChem CID83518630
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name[4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol
SMILESO=[N+]([O-])c1ccc(CSCc2ccc(CO)cc2)cc1
InChIInChI=1S/C15H15NO3S/c17-9-12-1-3-13(4-2-12)10-20-11-14-5-7-15(8-6-14)16(18)19/h1-8,17H,9-11H2
InChIKeyZBIARJJLFZJKDC-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
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-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine
CID 82180233
nitrobenzene;phenylmethanol
CID 160558550
3-[(4-nitrophenyl)methylsulfanyl]propanethioamide
CID 82182191
methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
CID 6431761
dideuterio-(4-nitrophenyl)methanol
CID 10241023
N-[4-(hydroxymethyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 64793021
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
carbonic acid;4-nitrophenol;phenylmethanol
CID 129275137

Frequently Asked Questions

What is the IUPAC name of [4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol?
The IUPAC name of [4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol (CID 83518630) is [4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol.
What is the SMILES notation for [4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol?
The canonical SMILES for [4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol is O=[N+]([O-])c1ccc(CSCc2ccc(CO)cc2)cc1.
What is the InChIKey of [4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol?
The InChIKey is ZBIARJJLFZJKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c17-9-12-1-3-13(4-2-12)10-20-11-14-5-7-15(8-6-14)16(18)19/h1-8,17H,9-11H2.
What are the key properties of [4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol?
[4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol has a molecular weight of 289.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol is sourced from PubChem (CID 83518630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).