4-methyl-2-(trifluoromethyl)thiane

C7H11F3S — CID 123809239

IUPAC4-methyl-2-(trifluoromethyl)thiane
SMILESCC1CCSC(C(F)(F)F)C1
InChIInChI=1S/C7H11F3S/c1-5-2-3-11-6(4-5)7(8,9)10/h5-6H,2-4H2,1H3
InChIKeyXFLJLTPYWNXHFU-UHFFFAOYSA-N
MW184.23 g/mol
LogP3.08
Rot. Bonds

About 4-methyl-2-(trifluoromethyl)thiane

4-methyl-2-(trifluoromethyl)thiane (PubChem CID 123809239) has the molecular formula C7H11F3S and a molecular weight of 184.23 g/mol. Its IUPAC name is 4-methyl-2-(trifluoromethyl)thiane.

Molecular Properties

Compound Name4-methyl-2-(trifluoromethyl)thiane
PubChem CID123809239
Molecular FormulaC7H11F3S
Molecular Weight184.23 g/mol
Exact Mass184.05
IUPAC Name4-methyl-2-(trifluoromethyl)thiane
SMILESCC1CCSC(C(F)(F)F)C1
InChIInChI=1S/C7H11F3S/c1-5-2-3-11-6(4-5)7(8,9)10/h5-6H,2-4H2,1H3
InChIKeyXFLJLTPYWNXHFU-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(trifluoromethyl)thiane?
The IUPAC name of 4-methyl-2-(trifluoromethyl)thiane (CID 123809239) is 4-methyl-2-(trifluoromethyl)thiane.
What is the SMILES notation for 4-methyl-2-(trifluoromethyl)thiane?
The canonical SMILES for 4-methyl-2-(trifluoromethyl)thiane is CC1CCSC(C(F)(F)F)C1.
What is the InChIKey of 4-methyl-2-(trifluoromethyl)thiane?
The InChIKey is XFLJLTPYWNXHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3S/c1-5-2-3-11-6(4-5)7(8,9)10/h5-6H,2-4H2,1H3.
What are the key properties of 4-methyl-2-(trifluoromethyl)thiane?
4-methyl-2-(trifluoromethyl)thiane has a molecular weight of 184.23 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(trifluoromethyl)thiane is sourced from PubChem (CID 123809239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).