(S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide

C13H18F3NOS2 — CID 67510383

IUPAC(S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide
SMILESCC(N[S@@](=O)C(C)(C)C)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C13H18F3NOS2/c1-9(17-20(18)12(2,3)4)10-6-5-7-11(8-10)19-13(14,15)16/h5-9,17H,1-4H3/t9?,20-/m0/s1
InChIKeyDVKAPCGQALVSSV-REVXXAFSSA-N
MW325.42 g/mol
LogP4.41
Rot. Bonds4

About (S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide

(S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide (PubChem CID 67510383) has the molecular formula C13H18F3NOS2 and a molecular weight of 325.42 g/mol. Its IUPAC name is (S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide
PubChem CID67510383
Molecular FormulaC13H18F3NOS2
Molecular Weight325.42 g/mol
Exact Mass325.08
IUPAC Name(S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide
SMILESCC(N[S@@](=O)C(C)(C)C)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C13H18F3NOS2/c1-9(17-20(18)12(2,3)4)10-6-5-7-11(8-10)19-13(14,15)16/h5-9,17H,1-4H3/t9?,20-/m0/s1
InChIKeyDVKAPCGQALVSSV-REVXXAFSSA-N
XLogP4.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-2-methyl-N-[1-(3-methylphenyl)ethyl]propane-2-sulfinamide
CID 140937180
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139414582
(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139414588
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536135
(S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 157229998
(S)-2-methyl-N-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]propane-2-sulfinamide
CID 134237967
2-methyl-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]propane-2-sulfinamide
CID 134229696
tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate
CID 76779879
(R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 118230707
N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide
CID 159606767
2-methyl-N-[(1S)-1-pyridin-3-ylethyl]propane-2-sulfinamide
CID 102512778
2-methyl-N-[(1R)-1-pyridin-3-ylethyl]propane-2-sulfinamide
CID 102512780

Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide (CID 67510383) is (S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide?
The canonical SMILES for (S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide is CC(N[S@@](=O)C(C)(C)C)c1cccc(SC(F)(F)F)c1.
What is the InChIKey of (S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide?
The InChIKey is DVKAPCGQALVSSV-REVXXAFSSA-N. The full InChI is InChI=1S/C13H18F3NOS2/c1-9(17-20(18)12(2,3)4)10-6-5-7-11(8-10)19-13(14,15)16/h5-9,17H,1-4H3/t9?,20-/m0/s1.
What are the key properties of (S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide?
(S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide has a molecular weight of 325.42 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide is sourced from PubChem (CID 67510383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).