4-(3-chloro-2-nitrophenyl)sulfanylphenol

C12H8ClNO3S — CID 104839476

IUPAC4-(3-chloro-2-nitrophenyl)sulfanylphenol
SMILESO=[N+]([O-])c1c(Cl)cccc1Sc1ccc(O)cc1
InChIInChI=1S/C12H8ClNO3S/c13-10-2-1-3-11(12(10)14(16)17)18-9-6-4-8(15)5-7-9/h1-7,15H
InChIKeyPKPZBBPRWXPNEL-UHFFFAOYSA-N
MW281.72 g/mol
LogP4.11
Rot. Bonds3

About 4-(3-chloro-2-nitrophenyl)sulfanylphenol

4-(3-chloro-2-nitrophenyl)sulfanylphenol (PubChem CID 104839476) has the molecular formula C12H8ClNO3S and a molecular weight of 281.72 g/mol. Its IUPAC name is 4-(3-chloro-2-nitrophenyl)sulfanylphenol.

Molecular Properties

Compound Name4-(3-chloro-2-nitrophenyl)sulfanylphenol
PubChem CID104839476
Molecular FormulaC12H8ClNO3S
Molecular Weight281.72 g/mol
Exact Mass280.99
IUPAC Name4-(3-chloro-2-nitrophenyl)sulfanylphenol
SMILESO=[N+]([O-])c1c(Cl)cccc1Sc1ccc(O)cc1
InChIInChI=1S/C12H8ClNO3S/c13-10-2-1-3-11(12(10)14(16)17)18-9-6-4-8(15)5-7-9/h1-7,15H
InChIKeyPKPZBBPRWXPNEL-UHFFFAOYSA-N
XLogP4.11
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 54.11
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'}

Analyze 4-(3-chloro-2-nitrophenyl)sulfanylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid
CID 104835507
5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid
CID 104835522
2-bromo-5-(3-chloro-2-nitrophenyl)sulfanylbenzoic acid
CID 104835519
4-(3-chloro-2-nitrophenyl)phenol
CID 71044316
1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene
CID 91875630
3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline
CID 80887452
5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole
CID 104839283
4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine
CID 104839266
2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole
CID 104839200
2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-thiazole
CID 104839241
2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid
CID 104835497
4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
CID 67040361

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-nitrophenyl)sulfanylphenol?
The IUPAC name of 4-(3-chloro-2-nitrophenyl)sulfanylphenol (CID 104839476) is 4-(3-chloro-2-nitrophenyl)sulfanylphenol.
What is the SMILES notation for 4-(3-chloro-2-nitrophenyl)sulfanylphenol?
The canonical SMILES for 4-(3-chloro-2-nitrophenyl)sulfanylphenol is O=[N+]([O-])c1c(Cl)cccc1Sc1ccc(O)cc1.
What is the InChIKey of 4-(3-chloro-2-nitrophenyl)sulfanylphenol?
The InChIKey is PKPZBBPRWXPNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO3S/c13-10-2-1-3-11(12(10)14(16)17)18-9-6-4-8(15)5-7-9/h1-7,15H.
What are the key properties of 4-(3-chloro-2-nitrophenyl)sulfanylphenol?
4-(3-chloro-2-nitrophenyl)sulfanylphenol has a molecular weight of 281.72 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-nitrophenyl)sulfanylphenol is sourced from PubChem (CID 104839476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).