methyl (3S)-3-(tert-butylsulfinylamino)-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate

C22H24F3NO3S2 — CID 135232034

IUPACmethyl (3S)-3-(tert-butylsulfinylamino)-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate
SMILESCOC(=O)C[C@](C)(NS(=O)C(C)(C)C)c1ccc2sc3ccc(C(F)(F)F)cc3c2c1
InChIInChI=1S/C22H24F3NO3S2/c1-20(2,3)31(28)26-21(4,12-19(27)29-5)13-6-8-17-15(10-13)16-11-14(22(23,24)25)7-9-18(16)30-17/h6-11,26H,12H2,1-5H3/t21-,31?/m0/s1
InChIKeyPYLUYKQRYFWNQQ-FEAGIOCNSA-N
MW471.57 g/mol
LogP5.90
Rot. Bonds5

About methyl (3S)-3-(tert-butylsulfinylamino)-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate

methyl (3S)-3-(tert-butylsulfinylamino)-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate (PubChem CID 135232034) has the molecular formula C22H24F3NO3S2 and a molecular weight of 471.57 g/mol. Its IUPAC name is methyl (3S)-3-(tert-butylsulfinylamino)-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(tert-butylsulfinylamino)-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate
PubChem CID135232034
Molecular FormulaC22H24F3NO3S2
Molecular Weight471.57 g/mol
Exact Mass471.11
IUPAC Namemethyl (3S)-3-(tert-butylsulfinylamino)-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate
SMILESCOC(=O)C[C@](C)(NS(=O)C(C)(C)C)c1ccc2sc3ccc(C(F)(F)F)cc3c2c1
InChIInChI=1S/C22H24F3NO3S2/c1-20(2,3)31(28)26-21(4,12-19(27)29-5)13-6-8-17-15(10-13)16-11-14(22(23,24)25)7-9-18(16)30-17/h6-11,26H,12H2,1-5H3/t21-,31?/m0/s1
InChIKeyPYLUYKQRYFWNQQ-FEAGIOCNSA-N
XLogP5.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(tert-butylsulfinylamino)-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate?
The IUPAC name of methyl (3S)-3-(tert-butylsulfinylamino)-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate (CID 135232034) is methyl (3S)-3-(tert-butylsulfinylamino)-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate.
What is the SMILES notation for methyl (3S)-3-(tert-butylsulfinylamino)-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate?
The canonical SMILES for methyl (3S)-3-(tert-butylsulfinylamino)-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate is COC(=O)C[C@](C)(NS(=O)C(C)(C)C)c1ccc2sc3ccc(C(F)(F)F)cc3c2c1.
What is the InChIKey of methyl (3S)-3-(tert-butylsulfinylamino)-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate?
The InChIKey is PYLUYKQRYFWNQQ-FEAGIOCNSA-N. The full InChI is InChI=1S/C22H24F3NO3S2/c1-20(2,3)31(28)26-21(4,12-19(27)29-5)13-6-8-17-15(10-13)16-11-14(22(23,24)25)7-9-18(16)30-17/h6-11,26H,12H2,1-5H3/t21-,31?/m0/s1.
What are the key properties of methyl (3S)-3-(tert-butylsulfinylamino)-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate?
methyl (3S)-3-(tert-butylsulfinylamino)-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate has a molecular weight of 471.57 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(tert-butylsulfinylamino)-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate is sourced from PubChem (CID 135232034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).