1,1,1-trifluoro-7-methylsulfanylheptan-4-ol

C8H15F3OS — CID 103089790

IUPAC1,1,1-trifluoro-7-methylsulfanylheptan-4-ol
SMILESCSCCCC(O)CCC(F)(F)F
InChIInChI=1S/C8H15F3OS/c1-13-6-2-3-7(12)4-5-8(9,10)11/h7,12H,2-6H2,1H3
InChIKeyQAFLKUQPJNZRNC-UHFFFAOYSA-N
MW216.27 g/mol
LogP2.83
Rot. Bonds6

About 1,1,1-trifluoro-7-methylsulfanylheptan-4-ol

1,1,1-trifluoro-7-methylsulfanylheptan-4-ol (PubChem CID 103089790) has the molecular formula C8H15F3OS and a molecular weight of 216.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-7-methylsulfanylheptan-4-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-7-methylsulfanylheptan-4-ol
PubChem CID103089790
Molecular FormulaC8H15F3OS
Molecular Weight216.27 g/mol
Exact Mass216.08
IUPAC Name1,1,1-trifluoro-7-methylsulfanylheptan-4-ol
SMILESCSCCCC(O)CCC(F)(F)F
InChIInChI=1S/C8H15F3OS/c1-13-6-2-3-7(12)4-5-8(9,10)11/h7,12H,2-6H2,1H3
InChIKeyQAFLKUQPJNZRNC-UHFFFAOYSA-N
XLogP2.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-7-methylsulfanylheptan-4-ol?
The IUPAC name of 1,1,1-trifluoro-7-methylsulfanylheptan-4-ol (CID 103089790) is 1,1,1-trifluoro-7-methylsulfanylheptan-4-ol.
What is the SMILES notation for 1,1,1-trifluoro-7-methylsulfanylheptan-4-ol?
The canonical SMILES for 1,1,1-trifluoro-7-methylsulfanylheptan-4-ol is CSCCCC(O)CCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-7-methylsulfanylheptan-4-ol?
The InChIKey is QAFLKUQPJNZRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3OS/c1-13-6-2-3-7(12)4-5-8(9,10)11/h7,12H,2-6H2,1H3.
What are the key properties of 1,1,1-trifluoro-7-methylsulfanylheptan-4-ol?
1,1,1-trifluoro-7-methylsulfanylheptan-4-ol has a molecular weight of 216.27 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-7-methylsulfanylheptan-4-ol is sourced from PubChem (CID 103089790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).