4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol

C14H14ClNOS — CID 43683485

IUPAC4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol
SMILESCSc1ccccc1NCc1cc(Cl)ccc1O
InChIInChI=1S/C14H14ClNOS/c1-18-14-5-3-2-4-12(14)16-9-10-8-11(15)6-7-13(10)17/h2-8,16-17H,9H2,1H3
InChIKeyCBFCVIYWVOLJRT-UHFFFAOYSA-N
MW279.79 g/mol
LogP4.38
Rot. Bonds4

About 4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol

4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol (PubChem CID 43683485) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is 4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol
PubChem CID43683485
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC Name4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol
SMILESCSc1ccccc1NCc1cc(Cl)ccc1O
InChIInChI=1S/C14H14ClNOS/c1-18-14-5-3-2-4-12(14)16-9-10-8-11(15)6-7-13(10)17/h2-8,16-17H,9H2,1H3
InChIKeyCBFCVIYWVOLJRT-UHFFFAOYSA-N
XLogP4.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-2-methylsulfanylaniline
CID 43229972
2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol
CID 103478322
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
N-[(4-chloro-2-fluorophenyl)methyl]-2-ethylsulfanylaniline
CID 114842098
2-[2-[(5-chloro-2-fluorophenyl)methylamino]phenyl]sulfanylacetamide
CID 115762712
2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol
CID 43729647
4-chloro-2-[[2-fluoro-5-(trifluoromethyl)anilino]methyl]phenol
CID 63463410
N-[(2-methylphenyl)methyl]-2-methylsulfanylaniline
CID 43229992
4-chloro-2-[[2-(triazol-1-yl)anilino]methyl]phenol
CID 43676172
5-[(5-chloro-2-fluorophenyl)methylamino]naphthalen-1-ol
CID 114841970
4-chloro-2-[(pyridin-2-ylamino)methyl]phenol
CID 890711
4-chloro-2-[(4-methoxy-2-methylanilino)methyl]phenol
CID 62867698

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol?
The IUPAC name of 4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol (CID 43683485) is 4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol.
What is the SMILES notation for 4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol?
The canonical SMILES for 4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol is CSc1ccccc1NCc1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol?
The InChIKey is CBFCVIYWVOLJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c1-18-14-5-3-2-4-12(14)16-9-10-8-11(15)6-7-13(10)17/h2-8,16-17H,9H2,1H3.
What are the key properties of 4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol?
4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol has a molecular weight of 279.79 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol is sourced from PubChem (CID 43683485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).