3-(3-methyl-2-nitrophenyl)sulfanylphenol

C13H11NO3S — CID 114041920

IUPAC3-(3-methyl-2-nitrophenyl)sulfanylphenol
SMILESCc1cccc(Sc2cccc(O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11NO3S/c1-9-4-2-7-12(13(9)14(16)17)18-11-6-3-5-10(15)8-11/h2-8,15H,1H3
InChIKeyPYGLGPPLDWQECU-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.76
Rot. Bonds3

About 3-(3-methyl-2-nitrophenyl)sulfanylphenol

3-(3-methyl-2-nitrophenyl)sulfanylphenol (PubChem CID 114041920) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-(3-methyl-2-nitrophenyl)sulfanylphenol.

Molecular Properties

Compound Name3-(3-methyl-2-nitrophenyl)sulfanylphenol
PubChem CID114041920
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name3-(3-methyl-2-nitrophenyl)sulfanylphenol
SMILESCc1cccc(Sc2cccc(O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11NO3S/c1-9-4-2-7-12(13(9)14(16)17)18-11-6-3-5-10(15)8-11/h2-8,15H,1H3
InChIKeyPYGLGPPLDWQECU-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

3-(2-nitro-3-propan-2-yloxyphenyl)sulfanylphenol
CID 104590911
1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene
CID 62688959
1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 63402216
3-(2-bromo-4-nitrophenyl)sulfanylphenol
CID 104590962
3-[(3-nitro-4-pyridinyl)sulfanyl]phenol
CID 104590958
5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid
CID 104835522
4-(3-chloro-2-nitrophenyl)sulfanylphenol
CID 104839476
N-methyl-2-nitro-3-phenylsulfanylaniline
CID 80887578
3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol
CID 116739624
3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
CID 115542653
1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 62689653
3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
CID 115542640

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-nitrophenyl)sulfanylphenol?
The IUPAC name of 3-(3-methyl-2-nitrophenyl)sulfanylphenol (CID 114041920) is 3-(3-methyl-2-nitrophenyl)sulfanylphenol.
What is the SMILES notation for 3-(3-methyl-2-nitrophenyl)sulfanylphenol?
The canonical SMILES for 3-(3-methyl-2-nitrophenyl)sulfanylphenol is Cc1cccc(Sc2cccc(O)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-methyl-2-nitrophenyl)sulfanylphenol?
The InChIKey is PYGLGPPLDWQECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c1-9-4-2-7-12(13(9)14(16)17)18-11-6-3-5-10(15)8-11/h2-8,15H,1H3.
What are the key properties of 3-(3-methyl-2-nitrophenyl)sulfanylphenol?
3-(3-methyl-2-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 3-(3-methyl-2-nitrophenyl)sulfanylphenol is sourced from PubChem (CID 114041920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).