2-methyl-4-(4-nitrophenyl)sulfanylphenol

C13H11NO3S — CID 91879495

IUPAC2-methyl-4-(4-nitrophenyl)sulfanylphenol
SMILESCc1cc(Sc2ccc([N+](=O)[O-])cc2)ccc1O
InChIInChI=1S/C13H11NO3S/c1-9-8-12(6-7-13(9)15)18-11-4-2-10(3-5-11)14(16)17/h2-8,15H,1H3
InChIKeySMASPNUQCNSQIT-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.76
Rot. Bonds3

About 2-methyl-4-(4-nitrophenyl)sulfanylphenol

2-methyl-4-(4-nitrophenyl)sulfanylphenol (PubChem CID 91879495) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-methyl-4-(4-nitrophenyl)sulfanylphenol.

Molecular Properties

Compound Name2-methyl-4-(4-nitrophenyl)sulfanylphenol
PubChem CID91879495
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name2-methyl-4-(4-nitrophenyl)sulfanylphenol
SMILESCc1cc(Sc2ccc([N+](=O)[O-])cc2)ccc1O
InChIInChI=1S/C13H11NO3S/c1-9-8-12(6-7-13(9)15)18-11-4-2-10(3-5-11)14(16)17/h2-8,15H,1H3
InChIKeySMASPNUQCNSQIT-UHFFFAOYSA-N
XLogP3.76
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.76
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-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
2-methyl-4-nitrophenol;molecular nitrogen
CID 166479227
4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol;4-(4-hydroxyphenyl)sulfanylphenol
CID 161479517
N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 81273221
2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole
CID 682767
1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene
CID 91879901
1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene
CID 91879907
2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685
2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene
CID 91878929
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-nitrophenyl)sulfanylphenol?
The IUPAC name of 2-methyl-4-(4-nitrophenyl)sulfanylphenol (CID 91879495) is 2-methyl-4-(4-nitrophenyl)sulfanylphenol.
What is the SMILES notation for 2-methyl-4-(4-nitrophenyl)sulfanylphenol?
The canonical SMILES for 2-methyl-4-(4-nitrophenyl)sulfanylphenol is Cc1cc(Sc2ccc([N+](=O)[O-])cc2)ccc1O.
What is the InChIKey of 2-methyl-4-(4-nitrophenyl)sulfanylphenol?
The InChIKey is SMASPNUQCNSQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c1-9-8-12(6-7-13(9)15)18-11-4-2-10(3-5-11)14(16)17/h2-8,15H,1H3.
What are the key properties of 2-methyl-4-(4-nitrophenyl)sulfanylphenol?
2-methyl-4-(4-nitrophenyl)sulfanylphenol has a molecular weight of 261.30 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-nitrophenyl)sulfanylphenol is sourced from PubChem (CID 91879495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).