4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline

C12H16ClNOS — CID 62996962

IUPAC4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline
SMILESNc1ccc(Cl)c(CSC2CCOCC2)c1
InChIInChI=1S/C12H16ClNOS/c13-12-2-1-10(14)7-9(12)8-16-11-3-5-15-6-4-11/h1-2,7,11H,3-6,8,14H2
InChIKeySFNJIYLZPUCDJQ-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.33
Rot. Bonds3

About 4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline

4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline (PubChem CID 62996962) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline
PubChem CID62996962
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline
SMILESNc1ccc(Cl)c(CSC2CCOCC2)c1
InChIInChI=1S/C12H16ClNOS/c13-12-2-1-10(14)7-9(12)8-16-11-3-5-15-6-4-11/h1-2,7,11H,3-6,8,14H2
InChIKeySFNJIYLZPUCDJQ-UHFFFAOYSA-N
XLogP3.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(oxan-4-ylsulfanylmethyl)aniline
CID 79583405
3-chloro-4-(cyclopentylsulfanylmethyl)aniline
CID 63115208
2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine
CID 79999073
4-[(4-chloro-3-nitrophenyl)methylsulfanyl]oxane
CID 62996772
2-bromo-5-(oxan-4-ylsulfanylmethyl)aniline
CID 115558381
7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696770
4-benzylsulfanyloxane
CID 53484657
4-chloro-3-(propylsulfanylmethyl)aniline
CID 43350236
4-chloro-3-[[cyclopropyl(methyl)amino]methyl]aniline
CID 43264518
4-chloro-3-(oxetan-3-yloxymethyl)aniline
CID 102605525
[3-(oxan-4-ylsulfanylmethyl)phenyl]methanamine
CID 62996823
1-(2,5-dichlorophenyl)-2-(oxan-4-ylsulfanyl)ethanone
CID 62997176

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline?
The IUPAC name of 4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline (CID 62996962) is 4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline.
What is the SMILES notation for 4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline?
The canonical SMILES for 4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline is Nc1ccc(Cl)c(CSC2CCOCC2)c1.
What is the InChIKey of 4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline?
The InChIKey is SFNJIYLZPUCDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c13-12-2-1-10(14)7-9(12)8-16-11-3-5-15-6-4-11/h1-2,7,11H,3-6,8,14H2.
What are the key properties of 4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline?
4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline has a molecular weight of 257.79 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline is sourced from PubChem (CID 62996962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).