3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol

C9H11ClFNOS — CID 79727853

IUPAC3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSc1ncc(Cl)cc1F
InChIInChI=1S/C9H11ClFNOS/c1-6(4-13)5-14-9-8(11)2-7(10)3-12-9/h2-3,6,13H,4-5H2,1H3
InChIKeyXFKHLEAVDHBCRX-UHFFFAOYSA-N
MW235.71 g/mol
LogP2.59
Rot. Bonds4

About 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol

3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol (PubChem CID 79727853) has the molecular formula C9H11ClFNOS and a molecular weight of 235.71 g/mol. Its IUPAC name is 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol
PubChem CID79727853
Molecular FormulaC9H11ClFNOS
Molecular Weight235.71 g/mol
Exact Mass235.02
IUPAC Name3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSc1ncc(Cl)cc1F
InChIInChI=1S/C9H11ClFNOS/c1-6(4-13)5-14-9-8(11)2-7(10)3-12-9/h2-3,6,13H,4-5H2,1H3
InChIKeyXFKHLEAVDHBCRX-UHFFFAOYSA-N
XLogP2.59
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol?
The IUPAC name of 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol (CID 79727853) is 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol is CC(CO)CSc1ncc(Cl)cc1F.
What is the InChIKey of 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol?
The InChIKey is XFKHLEAVDHBCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFNOS/c1-6(4-13)5-14-9-8(11)2-7(10)3-12-9/h2-3,6,13H,4-5H2,1H3.
What are the key properties of 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol?
3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol has a molecular weight of 235.71 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol is sourced from PubChem (CID 79727853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).