[3-(4-fluoroanilino)-2-methylthian-3-yl]methanol

C13H18FNOS — CID 79951783

IUPAC[3-(4-fluoroanilino)-2-methylthian-3-yl]methanol
SMILESCC1SCCCC1(CO)Nc1ccc(F)cc1
InChIInChI=1S/C13H18FNOS/c1-10-13(9-16,7-2-8-17-10)15-12-5-3-11(14)4-6-12/h3-6,10,15-16H,2,7-9H2,1H3
InChIKeyUSJOHOVVKYHZNK-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.88
Rot. Bonds3

About [3-(4-fluoroanilino)-2-methylthian-3-yl]methanol

[3-(4-fluoroanilino)-2-methylthian-3-yl]methanol (PubChem CID 79951783) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is [3-(4-fluoroanilino)-2-methylthian-3-yl]methanol.

Molecular Properties

Compound Name[3-(4-fluoroanilino)-2-methylthian-3-yl]methanol
PubChem CID79951783
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name[3-(4-fluoroanilino)-2-methylthian-3-yl]methanol
SMILESCC1SCCCC1(CO)Nc1ccc(F)cc1
InChIInChI=1S/C13H18FNOS/c1-10-13(9-16,7-2-8-17-10)15-12-5-3-11(14)4-6-12/h3-6,10,15-16H,2,7-9H2,1H3
InChIKeyUSJOHOVVKYHZNK-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-(4-fluoroanilino)-2-methylthian-3-yl]methanol?
The IUPAC name of [3-(4-fluoroanilino)-2-methylthian-3-yl]methanol (CID 79951783) is [3-(4-fluoroanilino)-2-methylthian-3-yl]methanol.
What is the SMILES notation for [3-(4-fluoroanilino)-2-methylthian-3-yl]methanol?
The canonical SMILES for [3-(4-fluoroanilino)-2-methylthian-3-yl]methanol is CC1SCCCC1(CO)Nc1ccc(F)cc1.
What is the InChIKey of [3-(4-fluoroanilino)-2-methylthian-3-yl]methanol?
The InChIKey is USJOHOVVKYHZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-10-13(9-16,7-2-8-17-10)15-12-5-3-11(14)4-6-12/h3-6,10,15-16H,2,7-9H2,1H3.
What are the key properties of [3-(4-fluoroanilino)-2-methylthian-3-yl]methanol?
[3-(4-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-(4-fluoroanilino)-2-methylthian-3-yl]methanol is sourced from PubChem (CID 79951783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).