1,1-bis(trifluoromethylsulfanyl)butane

C6H8F6S2 — CID 71418138

IUPAC1,1-bis(trifluoromethylsulfanyl)butane
SMILESCCCC(SC(F)(F)F)SC(F)(F)F
InChIInChI=1S/C6H8F6S2/c1-2-3-4(13-5(7,8)9)14-6(10,11)12/h4H,2-3H2,1H3
InChIKeyKCIROMIMVMKDLB-UHFFFAOYSA-N
MW258.25 g/mol
LogP4.62
Rot. Bonds4

About 1,1-bis(trifluoromethylsulfanyl)butane

1,1-bis(trifluoromethylsulfanyl)butane (PubChem CID 71418138) has the molecular formula C6H8F6S2 and a molecular weight of 258.25 g/mol. Its IUPAC name is 1,1-bis(trifluoromethylsulfanyl)butane.

Molecular Properties

Compound Name1,1-bis(trifluoromethylsulfanyl)butane
PubChem CID71418138
Molecular FormulaC6H8F6S2
Molecular Weight258.25 g/mol
Exact Mass258.00
IUPAC Name1,1-bis(trifluoromethylsulfanyl)butane
SMILESCCCC(SC(F)(F)F)SC(F)(F)F
InChIInChI=1S/C6H8F6S2/c1-2-3-4(13-5(7,8)9)14-6(10,11)12/h4H,2-3H2,1H3
InChIKeyKCIROMIMVMKDLB-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(trifluoromethylsulfanyl)butane?
The IUPAC name of 1,1-bis(trifluoromethylsulfanyl)butane (CID 71418138) is 1,1-bis(trifluoromethylsulfanyl)butane.
What is the SMILES notation for 1,1-bis(trifluoromethylsulfanyl)butane?
The canonical SMILES for 1,1-bis(trifluoromethylsulfanyl)butane is CCCC(SC(F)(F)F)SC(F)(F)F.
What is the InChIKey of 1,1-bis(trifluoromethylsulfanyl)butane?
The InChIKey is KCIROMIMVMKDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F6S2/c1-2-3-4(13-5(7,8)9)14-6(10,11)12/h4H,2-3H2,1H3.
What are the key properties of 1,1-bis(trifluoromethylsulfanyl)butane?
1,1-bis(trifluoromethylsulfanyl)butane has a molecular weight of 258.25 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(trifluoromethylsulfanyl)butane is sourced from PubChem (CID 71418138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).