1-[3-(difluoromethoxy)-5-methylphenyl]thiolan-1-ium

C12H15F2OS+ — CID 165064999

IUPAC1-[3-(difluoromethoxy)-5-methylphenyl]thiolan-1-ium
SMILESCc1cc(OC(F)F)cc([S+]2CCCC2)c1
InChIInChI=1S/C12H15F2OS/c1-9-6-10(15-12(13)14)8-11(7-9)16-4-2-3-5-16/h6-8,12H,2-5H2,1H3/q+1
InChIKeyMANFVGJHWFKUBZ-UHFFFAOYSA-N
MW245.31 g/mol
LogP3.37
Rot. Bonds3

About 1-[3-(difluoromethoxy)-5-methylphenyl]thiolan-1-ium

1-[3-(difluoromethoxy)-5-methylphenyl]thiolan-1-ium (PubChem CID 165064999) has the molecular formula C12H15F2OS+ and a molecular weight of 245.31 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-5-methylphenyl]thiolan-1-ium.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-5-methylphenyl]thiolan-1-ium
PubChem CID165064999
Molecular FormulaC12H15F2OS+
Molecular Weight245.31 g/mol
Exact Mass245.08
IUPAC Name1-[3-(difluoromethoxy)-5-methylphenyl]thiolan-1-ium
SMILESCc1cc(OC(F)F)cc([S+]2CCCC2)c1
InChIInChI=1S/C12H15F2OS/c1-9-6-10(15-12(13)14)8-11(7-9)16-4-2-3-5-16/h6-8,12H,2-5H2,1H3/q+1
InChIKeyMANFVGJHWFKUBZ-UHFFFAOYSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-5-methylphenyl]thiolan-1-ium?
The IUPAC name of 1-[3-(difluoromethoxy)-5-methylphenyl]thiolan-1-ium (CID 165064999) is 1-[3-(difluoromethoxy)-5-methylphenyl]thiolan-1-ium.
What is the SMILES notation for 1-[3-(difluoromethoxy)-5-methylphenyl]thiolan-1-ium?
The canonical SMILES for 1-[3-(difluoromethoxy)-5-methylphenyl]thiolan-1-ium is Cc1cc(OC(F)F)cc([S+]2CCCC2)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)-5-methylphenyl]thiolan-1-ium?
The InChIKey is MANFVGJHWFKUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2OS/c1-9-6-10(15-12(13)14)8-11(7-9)16-4-2-3-5-16/h6-8,12H,2-5H2,1H3/q+1.
What are the key properties of 1-[3-(difluoromethoxy)-5-methylphenyl]thiolan-1-ium?
1-[3-(difluoromethoxy)-5-methylphenyl]thiolan-1-ium has a molecular weight of 245.31 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-5-methylphenyl]thiolan-1-ium is sourced from PubChem (CID 165064999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).