1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol

C9H14F6O6S3 — CID 126660760

IUPAC1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol
SMILESCSCCOCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F6O6S3/c1-22-3-2-21-5-6(16)4-7(23(17,18)8(10,11)12)24(19,20)9(13,14)15/h6-7,16H,2-5H2,1H3
InChIKeyIFTIDYGLMWGHMC-UHFFFAOYSA-N
MW428.39 g/mol
LogP1.31
Rot. Bonds9

About 1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol

1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol (PubChem CID 126660760) has the molecular formula C9H14F6O6S3 and a molecular weight of 428.39 g/mol. Its IUPAC name is 1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol.

Molecular Properties

Compound Name1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol
PubChem CID126660760
Molecular FormulaC9H14F6O6S3
Molecular Weight428.39 g/mol
Exact Mass427.99
IUPAC Name1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol
SMILESCSCCOCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F6O6S3/c1-22-3-2-21-5-6(16)4-7(23(17,18)8(10,11)12)24(19,20)9(13,14)15/h6-7,16H,2-5H2,1H3
InChIKeyIFTIDYGLMWGHMC-UHFFFAOYSA-N
XLogP1.31
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
The IUPAC name of 1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol (CID 126660760) is 1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol.
What is the SMILES notation for 1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
The canonical SMILES for 1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol is CSCCOCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
The InChIKey is IFTIDYGLMWGHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O6S3/c1-22-3-2-21-5-6(16)4-7(23(17,18)8(10,11)12)24(19,20)9(13,14)15/h6-7,16H,2-5H2,1H3.
What are the key properties of 1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol has a molecular weight of 428.39 g/mol, XLogP of 1.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-ol is sourced from PubChem (CID 126660760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).