3-(4-fluorophenyl)-6-methylthian-3-ol

C12H15FOS — CID 131251161

IUPAC3-(4-fluorophenyl)-6-methylthian-3-ol
SMILESCC1CCC(O)(c2ccc(F)cc2)CS1
InChIInChI=1S/C12H15FOS/c1-9-6-7-12(14,8-15-9)10-2-4-11(13)5-3-10/h2-5,9,14H,6-8H2,1H3
InChIKeyZBLSOKLBFJZCCW-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.93
Rot. Bonds1

About 3-(4-fluorophenyl)-6-methylthian-3-ol

3-(4-fluorophenyl)-6-methylthian-3-ol (PubChem CID 131251161) has the molecular formula C12H15FOS and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-methylthian-3-ol.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-methylthian-3-ol
PubChem CID131251161
Molecular FormulaC12H15FOS
Molecular Weight226.32 g/mol
Exact Mass226.08
IUPAC Name3-(4-fluorophenyl)-6-methylthian-3-ol
SMILESCC1CCC(O)(c2ccc(F)cc2)CS1
InChIInChI=1S/C12H15FOS/c1-9-6-7-12(14,8-15-9)10-2-4-11(13)5-3-10/h2-5,9,14H,6-8H2,1H3
InChIKeyZBLSOKLBFJZCCW-UHFFFAOYSA-N
XLogP2.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-methylthian-3-ol?
The IUPAC name of 3-(4-fluorophenyl)-6-methylthian-3-ol (CID 131251161) is 3-(4-fluorophenyl)-6-methylthian-3-ol.
What is the SMILES notation for 3-(4-fluorophenyl)-6-methylthian-3-ol?
The canonical SMILES for 3-(4-fluorophenyl)-6-methylthian-3-ol is CC1CCC(O)(c2ccc(F)cc2)CS1.
What is the InChIKey of 3-(4-fluorophenyl)-6-methylthian-3-ol?
The InChIKey is ZBLSOKLBFJZCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FOS/c1-9-6-7-12(14,8-15-9)10-2-4-11(13)5-3-10/h2-5,9,14H,6-8H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-6-methylthian-3-ol?
3-(4-fluorophenyl)-6-methylthian-3-ol has a molecular weight of 226.32 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-methylthian-3-ol is sourced from PubChem (CID 131251161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).