(2S)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol

C11H20F3NO3S — CID 124874500

IUPAC(2S)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC1(C)CCN(C[C@](C)(O)C(F)(F)F)CCS1(=O)=O
InChIInChI=1S/C11H20F3NO3S/c1-9(2)4-5-15(6-7-19(9,17)18)8-10(3,16)11(12,13)14/h16H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyPKLIWQINLMMVLO-JTQLQIEISA-N
MW303.35 g/mol
LogP1.20
Rot. Bonds2

About (2S)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol

(2S)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol (PubChem CID 124874500) has the molecular formula C11H20F3NO3S and a molecular weight of 303.35 g/mol. Its IUPAC name is (2S)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name(2S)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
PubChem CID124874500
Molecular FormulaC11H20F3NO3S
Molecular Weight303.35 g/mol
Exact Mass303.11
IUPAC Name(2S)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC1(C)CCN(C[C@](C)(O)C(F)(F)F)CCS1(=O)=O
InChIInChI=1S/C11H20F3NO3S/c1-9(2)4-5-15(6-7-19(9,17)18)8-10(3,16)11(12,13)14/h16H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyPKLIWQINLMMVLO-JTQLQIEISA-N
XLogP1.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol with MolForge

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Related Compounds

3-(7,7-Dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
CID 121536548
(2R)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
CID 124874504
3-[(1,1-Dioxothiolan-3-yl)methyl-methylamino]-1,1,1-trifluoro-2-methylpropan-2-ol
CID 136540109
1-(1,1-Dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol
CID 103657314
4-(1,1-Dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
CID 103734400
3-[(1,1-Dioxo-1,4-thiazepan-4-yl)methyl]pentan-3-ol
CID 103935804
1-(1,1-Dioxo-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol
CID 104926800
1-(1,1-Dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
CID 105352566
2-Methyl-1-(1-oxo-1,4-thiazepan-4-yl)butan-2-ol
CID 130663014
2-Methyl-1-(1-oxo-1,4-thiazepan-4-yl)propan-2-ol
CID 131140471
1-(7,7-Dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol
CID 136537172

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The IUPAC name of (2S)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol (CID 124874500) is (2S)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol.
What is the SMILES notation for (2S)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The canonical SMILES for (2S)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol is CC1(C)CCN(C[C@](C)(O)C(F)(F)F)CCS1(=O)=O.
What is the InChIKey of (2S)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The InChIKey is PKLIWQINLMMVLO-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20F3NO3S/c1-9(2)4-5-15(6-7-19(9,17)18)8-10(3,16)11(12,13)14/h16H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol?
(2S)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol has a molecular weight of 303.35 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol is sourced from PubChem (CID 124874500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).