N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine

C14H22ClNO2S2 — CID 63805874

IUPACN-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1c(Cl)cccc1SCCS(C)(=O)=O
InChIInChI=1S/C14H22ClNO2S2/c1-14(2,3)16-10-11-12(15)6-5-7-13(11)19-8-9-20(4,17)18/h5-7,16H,8-10H2,1-4H3
InChIKeyNCOFHRQLMVIRBN-UHFFFAOYSA-N
MW335.92 g/mol
LogP3.36
Rot. Bonds6

About N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine

N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63805874) has the molecular formula C14H22ClNO2S2 and a molecular weight of 335.92 g/mol. Its IUPAC name is N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID63805874
Molecular FormulaC14H22ClNO2S2
Molecular Weight335.92 g/mol
Exact Mass335.08
IUPAC NameN-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1c(Cl)cccc1SCCS(C)(=O)=O
InChIInChI=1S/C14H22ClNO2S2/c1-14(2,3)16-10-11-12(15)6-5-7-13(11)19-8-9-20(4,17)18/h5-7,16H,8-10H2,1-4H3
InChIKeyNCOFHRQLMVIRBN-UHFFFAOYSA-N
XLogP3.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.92
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine (CID 63805874) is N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1c(Cl)cccc1SCCS(C)(=O)=O.
What is the InChIKey of N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is NCOFHRQLMVIRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S2/c1-14(2,3)16-10-11-12(15)6-5-7-13(11)19-8-9-20(4,17)18/h5-7,16H,8-10H2,1-4H3.
What are the key properties of N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 335.92 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63805874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).