6,6,6-trifluoro-5-methylsulfanylhexan-3-ol

C7H13F3OS — CID 123727923

IUPAC6,6,6-trifluoro-5-methylsulfanylhexan-3-ol
SMILESCCC(O)CC(SC)C(F)(F)F
InChIInChI=1S/C7H13F3OS/c1-3-5(11)4-6(12-2)7(8,9)10/h5-6,11H,3-4H2,1-2H3
InChIKeyVORCNMDHRVFGKM-UHFFFAOYSA-N
MW202.24 g/mol
LogP2.44
Rot. Bonds4

About 6,6,6-trifluoro-5-methylsulfanylhexan-3-ol

6,6,6-trifluoro-5-methylsulfanylhexan-3-ol (PubChem CID 123727923) has the molecular formula C7H13F3OS and a molecular weight of 202.24 g/mol. Its IUPAC name is 6,6,6-trifluoro-5-methylsulfanylhexan-3-ol.

Molecular Properties

Compound Name6,6,6-trifluoro-5-methylsulfanylhexan-3-ol
PubChem CID123727923
Molecular FormulaC7H13F3OS
Molecular Weight202.24 g/mol
Exact Mass202.06
IUPAC Name6,6,6-trifluoro-5-methylsulfanylhexan-3-ol
SMILESCCC(O)CC(SC)C(F)(F)F
InChIInChI=1S/C7H13F3OS/c1-3-5(11)4-6(12-2)7(8,9)10/h5-6,11H,3-4H2,1-2H3
InChIKeyVORCNMDHRVFGKM-UHFFFAOYSA-N
XLogP2.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-5-methylsulfanylhexan-3-ol?
The IUPAC name of 6,6,6-trifluoro-5-methylsulfanylhexan-3-ol (CID 123727923) is 6,6,6-trifluoro-5-methylsulfanylhexan-3-ol.
What is the SMILES notation for 6,6,6-trifluoro-5-methylsulfanylhexan-3-ol?
The canonical SMILES for 6,6,6-trifluoro-5-methylsulfanylhexan-3-ol is CCC(O)CC(SC)C(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-5-methylsulfanylhexan-3-ol?
The InChIKey is VORCNMDHRVFGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3OS/c1-3-5(11)4-6(12-2)7(8,9)10/h5-6,11H,3-4H2,1-2H3.
What are the key properties of 6,6,6-trifluoro-5-methylsulfanylhexan-3-ol?
6,6,6-trifluoro-5-methylsulfanylhexan-3-ol has a molecular weight of 202.24 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-5-methylsulfanylhexan-3-ol is sourced from PubChem (CID 123727923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).