N-[4-chloro-3-(methylsulfinylmethyl)phenyl]oxan-3-amine

C13H18ClNO2S — CID 91660373

IUPACN-[4-chloro-3-(methylsulfinylmethyl)phenyl]oxan-3-amine
SMILESCS(=O)Cc1cc(NC2CCCOC2)ccc1Cl
InChIInChI=1S/C13H18ClNO2S/c1-18(16)9-10-7-11(4-5-13(10)14)15-12-3-2-6-17-8-12/h4-5,7,12,15H,2-3,6,8-9H2,1H3
InChIKeyYXGVJVIVFYPZOS-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.81
Rot. Bonds4

About N-[4-chloro-3-(methylsulfinylmethyl)phenyl]oxan-3-amine

N-[4-chloro-3-(methylsulfinylmethyl)phenyl]oxan-3-amine (PubChem CID 91660373) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is N-[4-chloro-3-(methylsulfinylmethyl)phenyl]oxan-3-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(methylsulfinylmethyl)phenyl]oxan-3-amine
PubChem CID91660373
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC NameN-[4-chloro-3-(methylsulfinylmethyl)phenyl]oxan-3-amine
SMILESCS(=O)Cc1cc(NC2CCCOC2)ccc1Cl
InChIInChI=1S/C13H18ClNO2S/c1-18(16)9-10-7-11(4-5-13(10)14)15-12-3-2-6-17-8-12/h4-5,7,12,15H,2-3,6,8-9H2,1H3
InChIKeyYXGVJVIVFYPZOS-UHFFFAOYSA-N
XLogP2.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(methylsulfinylmethyl)phenyl]oxan-3-amine?
The IUPAC name of N-[4-chloro-3-(methylsulfinylmethyl)phenyl]oxan-3-amine (CID 91660373) is N-[4-chloro-3-(methylsulfinylmethyl)phenyl]oxan-3-amine.
What is the SMILES notation for N-[4-chloro-3-(methylsulfinylmethyl)phenyl]oxan-3-amine?
The canonical SMILES for N-[4-chloro-3-(methylsulfinylmethyl)phenyl]oxan-3-amine is CS(=O)Cc1cc(NC2CCCOC2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(methylsulfinylmethyl)phenyl]oxan-3-amine?
The InChIKey is YXGVJVIVFYPZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-18(16)9-10-7-11(4-5-13(10)14)15-12-3-2-6-17-8-12/h4-5,7,12,15H,2-3,6,8-9H2,1H3.
What are the key properties of N-[4-chloro-3-(methylsulfinylmethyl)phenyl]oxan-3-amine?
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]oxan-3-amine has a molecular weight of 287.81 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(methylsulfinylmethyl)phenyl]oxan-3-amine is sourced from PubChem (CID 91660373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).