(2S,3R)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-methyloxolan-3-amine

C13H18ClNO2S — CID 129408185

IUPAC(2S,3R)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-methyloxolan-3-amine
SMILESC[C@@H]1OCC[C@H]1Nc1ccc(Cl)c(C[S@](C)=O)c1
InChIInChI=1S/C13H18ClNO2S/c1-9-13(5-6-17-9)15-11-3-4-12(14)10(7-11)8-18(2)16/h3-4,7,9,13,15H,5-6,8H2,1-2H3/t9-,13+,18-/m0/s1
InChIKeySIYGOSVCYGVKDS-ZWRLQWNWSA-N
MW287.81 g/mol
LogP2.81
Rot. Bonds4

About (2S,3R)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-methyloxolan-3-amine

(2S,3R)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-methyloxolan-3-amine (PubChem CID 129408185) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is (2S,3R)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-methyloxolan-3-amine.

Molecular Properties

Compound Name(2S,3R)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-methyloxolan-3-amine
PubChem CID129408185
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name(2S,3R)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-methyloxolan-3-amine
SMILESC[C@@H]1OCC[C@H]1Nc1ccc(Cl)c(C[S@](C)=O)c1
InChIInChI=1S/C13H18ClNO2S/c1-9-13(5-6-17-9)15-11-3-4-12(14)10(7-11)8-18(2)16/h3-4,7,9,13,15H,5-6,8H2,1-2H3/t9-,13+,18-/m0/s1
InChIKeySIYGOSVCYGVKDS-ZWRLQWNWSA-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 (2S,3R)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-methyloxolan-3-amine?
The IUPAC name of (2S,3R)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-methyloxolan-3-amine (CID 129408185) is (2S,3R)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-methyloxolan-3-amine.
What is the SMILES notation for (2S,3R)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-methyloxolan-3-amine?
The canonical SMILES for (2S,3R)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-methyloxolan-3-amine is C[C@@H]1OCC[C@H]1Nc1ccc(Cl)c(C[S@](C)=O)c1.
What is the InChIKey of (2S,3R)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-methyloxolan-3-amine?
The InChIKey is SIYGOSVCYGVKDS-ZWRLQWNWSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-9-13(5-6-17-9)15-11-3-4-12(14)10(7-11)8-18(2)16/h3-4,7,9,13,15H,5-6,8H2,1-2H3/t9-,13+,18-/m0/s1.
What are the key properties of (2S,3R)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-methyloxolan-3-amine?
(2S,3R)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-methyloxolan-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 (2S,3R)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-methyloxolan-3-amine is sourced from PubChem (CID 129408185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).