(3S,4S)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylthiane 1,1-dioxide

C11H12ClF2NO2S — CID 166564461

IUPAC(3S,4S)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylthiane 1,1-dioxide
SMILESC[C@@H]1CS(=O)(=O)CC[C@@]1(F)c1cc(Cl)cnc1F
InChIInChI=1S/C11H12ClF2NO2S/c1-7-6-18(16,17)3-2-11(7,14)9-4-8(12)5-15-10(9)13/h4-5,7H,2-3,6H2,1H3/t7-,11+/m1/s1
InChIKeyOLVWRTWRUFPTFQ-HQJQHLMTSA-N
MW295.74 g/mol
LogP2.49
Rot. Bonds1

About (3S,4S)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylthiane 1,1-dioxide

(3S,4S)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylthiane 1,1-dioxide (PubChem CID 166564461) has the molecular formula C11H12ClF2NO2S and a molecular weight of 295.74 g/mol. Its IUPAC name is (3S,4S)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylthiane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4S)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylthiane 1,1-dioxide
PubChem CID166564461
Molecular FormulaC11H12ClF2NO2S
Molecular Weight295.74 g/mol
Exact Mass295.02
IUPAC Name(3S,4S)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylthiane 1,1-dioxide
SMILESC[C@@H]1CS(=O)(=O)CC[C@@]1(F)c1cc(Cl)cnc1F
InChIInChI=1S/C11H12ClF2NO2S/c1-7-6-18(16,17)3-2-11(7,14)9-4-8(12)5-15-10(9)13/h4-5,7H,2-3,6H2,1H3/t7-,11+/m1/s1
InChIKeyOLVWRTWRUFPTFQ-HQJQHLMTSA-N
XLogP2.49
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.74
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylthiane 1,1-dioxide?
The IUPAC name of (3S,4S)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylthiane 1,1-dioxide (CID 166564461) is (3S,4S)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylthiane 1,1-dioxide.
What is the SMILES notation for (3S,4S)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylthiane 1,1-dioxide?
The canonical SMILES for (3S,4S)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylthiane 1,1-dioxide is C[C@@H]1CS(=O)(=O)CC[C@@]1(F)c1cc(Cl)cnc1F.
What is the InChIKey of (3S,4S)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylthiane 1,1-dioxide?
The InChIKey is OLVWRTWRUFPTFQ-HQJQHLMTSA-N. The full InChI is InChI=1S/C11H12ClF2NO2S/c1-7-6-18(16,17)3-2-11(7,14)9-4-8(12)5-15-10(9)13/h4-5,7H,2-3,6H2,1H3/t7-,11+/m1/s1.
What are the key properties of (3S,4S)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylthiane 1,1-dioxide?
(3S,4S)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylthiane 1,1-dioxide has a molecular weight of 295.74 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylthiane 1,1-dioxide is sourced from PubChem (CID 166564461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).