(2S)-2-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(1,2-thiazol-3-yl)butyl]sulfonylbutane-1,1-diol

C12H18F3NO5S2 — CID 170770087

IUPAC(2S)-2-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(1,2-thiazol-3-yl)butyl]sulfonylbutane-1,1-diol
SMILESC[C@@H](CCS(=O)(=O)CCC(O)(c1ccsn1)C(F)(F)F)C(O)O
InChIInChI=1S/C12H18F3NO5S2/c1-8(10(17)18)3-6-23(20,21)7-4-11(19,12(13,14)15)9-2-5-22-16-9/h2,5,8,10,17-19H,3-4,6-7H2,1H3/t8-,11?/m0/s1
InChIKeyWMIUYLALHSLLRU-YMNIQAILSA-N
MW377.41 g/mol
LogP1.03
Rot. Bonds8

About (2S)-2-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(1,2-thiazol-3-yl)butyl]sulfonylbutane-1,1-diol

(2S)-2-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(1,2-thiazol-3-yl)butyl]sulfonylbutane-1,1-diol (PubChem CID 170770087) has the molecular formula C12H18F3NO5S2 and a molecular weight of 377.41 g/mol. Its IUPAC name is (2S)-2-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(1,2-thiazol-3-yl)butyl]sulfonylbutane-1,1-diol.

Molecular Properties

Compound Name(2S)-2-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(1,2-thiazol-3-yl)butyl]sulfonylbutane-1,1-diol
PubChem CID170770087
Molecular FormulaC12H18F3NO5S2
Molecular Weight377.41 g/mol
Exact Mass377.06
IUPAC Name(2S)-2-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(1,2-thiazol-3-yl)butyl]sulfonylbutane-1,1-diol
SMILESC[C@@H](CCS(=O)(=O)CCC(O)(c1ccsn1)C(F)(F)F)C(O)O
InChIInChI=1S/C12H18F3NO5S2/c1-8(10(17)18)3-6-23(20,21)7-4-11(19,12(13,14)15)9-2-5-22-16-9/h2,5,8,10,17-19H,3-4,6-7H2,1H3/t8-,11?/m0/s1
InChIKeyWMIUYLALHSLLRU-YMNIQAILSA-N
XLogP1.03
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-Dioxo-3-(1,2-thiazol-3-yl)thiolan-3-ol
CID 130604801
2-Methyl-1,1-dioxo-3-(1,2-thiazol-3-yl)thiolan-3-ol
CID 130646686
2-Methyl-2-methylsulfonyl-1-(1,2-thiazol-3-yl)propan-1-ol
CID 131169328

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(1,2-thiazol-3-yl)butyl]sulfonylbutane-1,1-diol?
The IUPAC name of (2S)-2-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(1,2-thiazol-3-yl)butyl]sulfonylbutane-1,1-diol (CID 170770087) is (2S)-2-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(1,2-thiazol-3-yl)butyl]sulfonylbutane-1,1-diol.
What is the SMILES notation for (2S)-2-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(1,2-thiazol-3-yl)butyl]sulfonylbutane-1,1-diol?
The canonical SMILES for (2S)-2-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(1,2-thiazol-3-yl)butyl]sulfonylbutane-1,1-diol is C[C@@H](CCS(=O)(=O)CCC(O)(c1ccsn1)C(F)(F)F)C(O)O.
What is the InChIKey of (2S)-2-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(1,2-thiazol-3-yl)butyl]sulfonylbutane-1,1-diol?
The InChIKey is WMIUYLALHSLLRU-YMNIQAILSA-N. The full InChI is InChI=1S/C12H18F3NO5S2/c1-8(10(17)18)3-6-23(20,21)7-4-11(19,12(13,14)15)9-2-5-22-16-9/h2,5,8,10,17-19H,3-4,6-7H2,1H3/t8-,11?/m0/s1.
What are the key properties of (2S)-2-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(1,2-thiazol-3-yl)butyl]sulfonylbutane-1,1-diol?
(2S)-2-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(1,2-thiazol-3-yl)butyl]sulfonylbutane-1,1-diol has a molecular weight of 377.41 g/mol, XLogP of 1.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(1,2-thiazol-3-yl)butyl]sulfonylbutane-1,1-diol is sourced from PubChem (CID 170770087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).