4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazinane 1,1-dioxide

C10H12ClFN2O2S — CID 105383496

IUPAC4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2nccc(CCl)c2F)CC1
InChIInChI=1S/C10H12ClFN2O2S/c11-7-8-1-2-13-10(9(8)12)14-3-5-17(15,16)6-4-14/h1-2H,3-7H2
InChIKeyJSAZNDJFXKGJML-UHFFFAOYSA-N
MW278.74 g/mol
LogP1.19
Rot. Bonds2

About 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazinane 1,1-dioxide

4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 105383496) has the molecular formula C10H12ClFN2O2S and a molecular weight of 278.74 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazinane 1,1-dioxide
PubChem CID105383496
Molecular FormulaC10H12ClFN2O2S
Molecular Weight278.74 g/mol
Exact Mass278.03
IUPAC Name4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2nccc(CCl)c2F)CC1
InChIInChI=1S/C10H12ClFN2O2S/c11-7-8-1-2-13-10(9(8)12)14-3-5-17(15,16)6-4-14/h1-2H,3-7H2
InChIKeyJSAZNDJFXKGJML-UHFFFAOYSA-N
XLogP1.19
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazinane 1,1-dioxide (CID 105383496) is 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2nccc(CCl)c2F)CC1.
What is the InChIKey of 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is JSAZNDJFXKGJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN2O2S/c11-7-8-1-2-13-10(9(8)12)14-3-5-17(15,16)6-4-14/h1-2H,3-7H2.
What are the key properties of 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazinane 1,1-dioxide?
4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 278.74 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 105383496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).