[3-fluoro-2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanol

C11H15FN2OS — CID 105382959

IUPAC[3-fluoro-2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanol
SMILESOCc1ccnc(N2CCCSCC2)c1F
InChIInChI=1S/C11H15FN2OS/c12-10-9(8-15)2-3-13-11(10)14-4-1-6-16-7-5-14/h2-3,15H,1,4-8H2
InChIKeyDOCUOQSTIWSFSK-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.66
Rot. Bonds2

About [3-fluoro-2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanol

[3-fluoro-2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanol (PubChem CID 105382959) has the molecular formula C11H15FN2OS and a molecular weight of 242.32 g/mol. Its IUPAC name is [3-fluoro-2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanol.

Molecular Properties

Compound Name[3-fluoro-2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanol
PubChem CID105382959
Molecular FormulaC11H15FN2OS
Molecular Weight242.32 g/mol
Exact Mass242.09
IUPAC Name[3-fluoro-2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanol
SMILESOCc1ccnc(N2CCCSCC2)c1F
InChIInChI=1S/C11H15FN2OS/c12-10-9(8-15)2-3-13-11(10)14-4-1-6-16-7-5-14/h2-3,15H,1,4-8H2
InChIKeyDOCUOQSTIWSFSK-UHFFFAOYSA-N
XLogP1.66
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanol?
The IUPAC name of [3-fluoro-2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanol (CID 105382959) is [3-fluoro-2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanol.
What is the SMILES notation for [3-fluoro-2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanol?
The canonical SMILES for [3-fluoro-2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanol is OCc1ccnc(N2CCCSCC2)c1F.
What is the InChIKey of [3-fluoro-2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanol?
The InChIKey is DOCUOQSTIWSFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2OS/c12-10-9(8-15)2-3-13-11(10)14-4-1-6-16-7-5-14/h2-3,15H,1,4-8H2.
What are the key properties of [3-fluoro-2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanol?
[3-fluoro-2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanol has a molecular weight of 242.32 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanol is sourced from PubChem (CID 105382959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).