2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-ol

C10H17F3OS — CID 116617341

IUPAC2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-ol
SMILESOC1CCCCCC1CCSC(F)(F)F
InChIInChI=1S/C10H17F3OS/c11-10(12,13)15-7-6-8-4-2-1-3-5-9(8)14/h8-9,14H,1-7H2
InChIKeyMSZWYAZAGJXMKA-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.57
Rot. Bonds3

About 2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-ol

2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-ol (PubChem CID 116617341) has the molecular formula C10H17F3OS and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-ol.

Molecular Properties

Compound Name2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-ol
PubChem CID116617341
Molecular FormulaC10H17F3OS
Molecular Weight242.31 g/mol
Exact Mass242.10
IUPAC Name2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-ol
SMILESOC1CCCCCC1CCSC(F)(F)F
InChIInChI=1S/C10H17F3OS/c11-10(12,13)15-7-6-8-4-2-1-3-5-9(8)14/h8-9,14H,1-7H2
InChIKeyMSZWYAZAGJXMKA-UHFFFAOYSA-N
XLogP3.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-ol?
The IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-ol (CID 116617341) is 2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-ol.
What is the SMILES notation for 2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-ol?
The canonical SMILES for 2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-ol is OC1CCCCCC1CCSC(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-ol?
The InChIKey is MSZWYAZAGJXMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3OS/c11-10(12,13)15-7-6-8-4-2-1-3-5-9(8)14/h8-9,14H,1-7H2.
What are the key properties of 2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-ol?
2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-ol has a molecular weight of 242.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethylsulfanyl)ethyl]cycloheptan-1-ol is sourced from PubChem (CID 116617341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).