2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-ol

C10H19F3OS — CID 116627285

IUPAC2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-ol
SMILESCC(C)(C)C(O)CCCCSC(F)(F)F
InChIInChI=1S/C10H19F3OS/c1-9(2,3)8(14)6-4-5-7-15-10(11,12)13/h8,14H,4-7H2,1-3H3
InChIKeyXIDDCGRIRGRGSP-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.82
Rot. Bonds5

About 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-ol

2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-ol (PubChem CID 116627285) has the molecular formula C10H19F3OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-ol.

Molecular Properties

Compound Name2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-ol
PubChem CID116627285
Molecular FormulaC10H19F3OS
Molecular Weight244.32 g/mol
Exact Mass244.11
IUPAC Name2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-ol
SMILESCC(C)(C)C(O)CCCCSC(F)(F)F
InChIInChI=1S/C10H19F3OS/c1-9(2,3)8(14)6-4-5-7-15-10(11,12)13/h8,14H,4-7H2,1-3H3
InChIKeyXIDDCGRIRGRGSP-UHFFFAOYSA-N
XLogP3.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.82
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 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-ol?
The IUPAC name of 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-ol (CID 116627285) is 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-ol.
What is the SMILES notation for 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-ol?
The canonical SMILES for 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-ol is CC(C)(C)C(O)CCCCSC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-ol?
The InChIKey is XIDDCGRIRGRGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3OS/c1-9(2,3)8(14)6-4-5-7-15-10(11,12)13/h8,14H,4-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-ol?
2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-ol has a molecular weight of 244.32 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-ol is sourced from PubChem (CID 116627285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).