2-chloro-4-(oxan-4-ylmethylsulfinyl)aniline

C12H16ClNO2S — CID 81201788

IUPAC2-chloro-4-(oxan-4-ylmethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CC2CCOCC2)cc1Cl
InChIInChI=1S/C12H16ClNO2S/c13-11-7-10(1-2-12(11)14)17(15)8-9-3-5-16-6-4-9/h1-2,7,9H,3-6,8,14H2
InChIKeyYRLNGIBYLCDDON-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.46
Rot. Bonds3

About 2-chloro-4-(oxan-4-ylmethylsulfinyl)aniline

2-chloro-4-(oxan-4-ylmethylsulfinyl)aniline (PubChem CID 81201788) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 2-chloro-4-(oxan-4-ylmethylsulfinyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(oxan-4-ylmethylsulfinyl)aniline
PubChem CID81201788
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name2-chloro-4-(oxan-4-ylmethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CC2CCOCC2)cc1Cl
InChIInChI=1S/C12H16ClNO2S/c13-11-7-10(1-2-12(11)14)17(15)8-9-3-5-16-6-4-9/h1-2,7,9H,3-6,8,14H2
InChIKeyYRLNGIBYLCDDON-UHFFFAOYSA-N
XLogP2.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(oxan-4-ylmethylsulfinyl)aniline?
The IUPAC name of 2-chloro-4-(oxan-4-ylmethylsulfinyl)aniline (CID 81201788) is 2-chloro-4-(oxan-4-ylmethylsulfinyl)aniline.
What is the SMILES notation for 2-chloro-4-(oxan-4-ylmethylsulfinyl)aniline?
The canonical SMILES for 2-chloro-4-(oxan-4-ylmethylsulfinyl)aniline is Nc1ccc(S(=O)CC2CCOCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-(oxan-4-ylmethylsulfinyl)aniline?
The InChIKey is YRLNGIBYLCDDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c13-11-7-10(1-2-12(11)14)17(15)8-9-3-5-16-6-4-9/h1-2,7,9H,3-6,8,14H2.
What are the key properties of 2-chloro-4-(oxan-4-ylmethylsulfinyl)aniline?
2-chloro-4-(oxan-4-ylmethylsulfinyl)aniline has a molecular weight of 273.78 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(oxan-4-ylmethylsulfinyl)aniline is sourced from PubChem (CID 81201788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).