4-methylsulfanyl-2-nitrophenol

C7H7NO3S — CID 18795857

IUPAC4-methylsulfanyl-2-nitrophenol
SMILESCSc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7NO3S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3
InChIKeyQOVVFTWHKWXRII-UHFFFAOYSA-N
MW185.20 g/mol
LogP2.02
Rot. Bonds2

About 4-methylsulfanyl-2-nitrophenol

4-methylsulfanyl-2-nitrophenol (PubChem CID 18795857) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 4-methylsulfanyl-2-nitrophenol.

Molecular Properties

Compound Name4-methylsulfanyl-2-nitrophenol
PubChem CID18795857
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name4-methylsulfanyl-2-nitrophenol
SMILESCSc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7NO3S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3
InChIKeyQOVVFTWHKWXRII-UHFFFAOYSA-N
XLogP2.02
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 52.02
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

2-Nitrophenol
CID 6947
Benzenesulfonamide, 4-hydroxy-3-nitro-
CID 90631
Phenol, 2-amino-4-(methylsulfonyl)-
CID 7382
Phen-2,3,4,5-d4-ol, 6-nitro-
CID 12208889
Sodium 4-hydroxy-3-nitrobenzenesulfonate
CID 12598197
4-(4-Hydroxy-3-nitro-phenyl)sulfonyl-2-nitro-phenol
CID 237347
4-(Methylsulphonyl)-2-nitrophenol
CID 73941
2-Nitro-4-((trifluoromethyl)thio)phenol
CID 26596669
4-Hydroxy-3-nitrobenzenesulfonic acid
CID 69228
2-Nitro-5-phenylsulfanylphenol
CID 2799679
4-Hydroxy-3-nitrobenzenesulfonyl fluoride
CID 267934
4-Hydroxy-3-nitrobenzene-1-sulfonyl chloride
CID 3670479

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-nitrophenol?
The IUPAC name of 4-methylsulfanyl-2-nitrophenol (CID 18795857) is 4-methylsulfanyl-2-nitrophenol.
What is the SMILES notation for 4-methylsulfanyl-2-nitrophenol?
The canonical SMILES for 4-methylsulfanyl-2-nitrophenol is CSc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methylsulfanyl-2-nitrophenol?
The InChIKey is QOVVFTWHKWXRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3.
What are the key properties of 4-methylsulfanyl-2-nitrophenol?
4-methylsulfanyl-2-nitrophenol has a molecular weight of 185.20 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-nitrophenol is sourced from PubChem (CID 18795857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).