[3-(4-fluoroanilino)thian-3-yl]methanol

C12H16FNOS — CID 62872050

IUPAC[3-(4-fluoroanilino)thian-3-yl]methanol
SMILESOCC1(Nc2ccc(F)cc2)CCCSC1
InChIInChI=1S/C12H16FNOS/c13-10-2-4-11(5-3-10)14-12(8-15)6-1-7-16-9-12/h2-5,14-15H,1,6-9H2
InChIKeyPGQVUFPJTAYECZ-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.50
Rot. Bonds3

About [3-(4-fluoroanilino)thian-3-yl]methanol

[3-(4-fluoroanilino)thian-3-yl]methanol (PubChem CID 62872050) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is [3-(4-fluoroanilino)thian-3-yl]methanol.

Molecular Properties

Compound Name[3-(4-fluoroanilino)thian-3-yl]methanol
PubChem CID62872050
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name[3-(4-fluoroanilino)thian-3-yl]methanol
SMILESOCC1(Nc2ccc(F)cc2)CCCSC1
InChIInChI=1S/C12H16FNOS/c13-10-2-4-11(5-3-10)14-12(8-15)6-1-7-16-9-12/h2-5,14-15H,1,6-9H2
InChIKeyPGQVUFPJTAYECZ-UHFFFAOYSA-N
XLogP2.50
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluoroanilino)thian-3-yl]methanol?
The IUPAC name of [3-(4-fluoroanilino)thian-3-yl]methanol (CID 62872050) is [3-(4-fluoroanilino)thian-3-yl]methanol.
What is the SMILES notation for [3-(4-fluoroanilino)thian-3-yl]methanol?
The canonical SMILES for [3-(4-fluoroanilino)thian-3-yl]methanol is OCC1(Nc2ccc(F)cc2)CCCSC1.
What is the InChIKey of [3-(4-fluoroanilino)thian-3-yl]methanol?
The InChIKey is PGQVUFPJTAYECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c13-10-2-4-11(5-3-10)14-12(8-15)6-1-7-16-9-12/h2-5,14-15H,1,6-9H2.
What are the key properties of [3-(4-fluoroanilino)thian-3-yl]methanol?
[3-(4-fluoroanilino)thian-3-yl]methanol has a molecular weight of 241.33 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluoroanilino)thian-3-yl]methanol is sourced from PubChem (CID 62872050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).