4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane

C7H10F6O4S3 — CID 126660409

IUPAC4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane
SMILESCSCCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F6O4S3/c1-18-4-2-3-5(19(14,15)6(8,9)10)20(16,17)7(11,12)13/h5H,2-4H2,1H3
InChIKeyFLNCTRXVCXIMFC-UHFFFAOYSA-N
MW368.34 g/mol
LogP2.32
Rot. Bonds6

About 4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane

4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane (PubChem CID 126660409) has the molecular formula C7H10F6O4S3 and a molecular weight of 368.34 g/mol. Its IUPAC name is 4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane.

Molecular Properties

Compound Name4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane
PubChem CID126660409
Molecular FormulaC7H10F6O4S3
Molecular Weight368.34 g/mol
Exact Mass367.96
IUPAC Name4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane
SMILESCSCCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F6O4S3/c1-18-4-2-3-5(19(14,15)6(8,9)10)20(16,17)7(11,12)13/h5H,2-4H2,1H3
InChIKeyFLNCTRXVCXIMFC-UHFFFAOYSA-N
XLogP2.32
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4-bis(trifluoromethylsulfonyl)butyl-chloro-dimethyl-λ4-sulfane
CID 126660364
3-fluoro-1,1-bis(trifluoromethylsulfonyl)propane
CID 139244935
1-(2-methylsulfanylethoxy)-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
CID 126660477
3-methylsulfanylpropyl trifluoromethanesulfonate
CID 131111919
1,1-bis(trifluoromethylsulfonyl)heptane;pyridine
CID 155012693
4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide
CID 139244927
4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium
CID 159665095
(2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanamide
CID 22088496
4-methylsulfanylbutane-2-sulfonic acid
CID 118258379
3-methyl-6-methylsulfanylhex-1-yne
CID 87187634
5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine
CID 103088956
1-(2,6-difluorophenyl)-4-methylsulfanylbutan-1-ol
CID 103089788

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane?
The IUPAC name of 4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane (CID 126660409) is 4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane.
What is the SMILES notation for 4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane?
The canonical SMILES for 4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane is CSCCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane?
The InChIKey is FLNCTRXVCXIMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F6O4S3/c1-18-4-2-3-5(19(14,15)6(8,9)10)20(16,17)7(11,12)13/h5H,2-4H2,1H3.
What are the key properties of 4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane?
4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane has a molecular weight of 368.34 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane is sourced from PubChem (CID 126660409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).