[3-(3-fluoroanilino)-2-methylthian-3-yl]methanol

C13H18FNOS — CID 79952366

IUPAC[3-(3-fluoroanilino)-2-methylthian-3-yl]methanol
SMILESCC1SCCCC1(CO)Nc1cccc(F)c1
InChIInChI=1S/C13H18FNOS/c1-10-13(9-16,6-3-7-17-10)15-12-5-2-4-11(14)8-12/h2,4-5,8,10,15-16H,3,6-7,9H2,1H3
InChIKeyJZAVCAHLYXVHDD-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.88
Rot. Bonds3

About [3-(3-fluoroanilino)-2-methylthian-3-yl]methanol

[3-(3-fluoroanilino)-2-methylthian-3-yl]methanol (PubChem CID 79952366) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is [3-(3-fluoroanilino)-2-methylthian-3-yl]methanol.

Molecular Properties

Compound Name[3-(3-fluoroanilino)-2-methylthian-3-yl]methanol
PubChem CID79952366
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name[3-(3-fluoroanilino)-2-methylthian-3-yl]methanol
SMILESCC1SCCCC1(CO)Nc1cccc(F)c1
InChIInChI=1S/C13H18FNOS/c1-10-13(9-16,6-3-7-17-10)15-12-5-2-4-11(14)8-12/h2,4-5,8,10,15-16H,3,6-7,9H2,1H3
InChIKeyJZAVCAHLYXVHDD-UHFFFAOYSA-N
XLogP2.88
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(3-fluoroanilino)-2-methylthian-3-yl]methanol?
The IUPAC name of [3-(3-fluoroanilino)-2-methylthian-3-yl]methanol (CID 79952366) is [3-(3-fluoroanilino)-2-methylthian-3-yl]methanol.
What is the SMILES notation for [3-(3-fluoroanilino)-2-methylthian-3-yl]methanol?
The canonical SMILES for [3-(3-fluoroanilino)-2-methylthian-3-yl]methanol is CC1SCCCC1(CO)Nc1cccc(F)c1.
What is the InChIKey of [3-(3-fluoroanilino)-2-methylthian-3-yl]methanol?
The InChIKey is JZAVCAHLYXVHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-10-13(9-16,6-3-7-17-10)15-12-5-2-4-11(14)8-12/h2,4-5,8,10,15-16H,3,6-7,9H2,1H3.
What are the key properties of [3-(3-fluoroanilino)-2-methylthian-3-yl]methanol?
[3-(3-fluoroanilino)-2-methylthian-3-yl]methanol has a molecular weight of 255.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoroanilino)-2-methylthian-3-yl]methanol is sourced from PubChem (CID 79952366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).