1,1,1-trifluoro-3,3-bis(propylsulfanyl)propane

C9H17F3S2 — CID 10824348

IUPAC1,1,1-trifluoro-3,3-bis(propylsulfanyl)propane
SMILESCCCSC(CC(F)(F)F)SCCC
InChIInChI=1S/C9H17F3S2/c1-3-5-13-8(14-6-4-2)7-9(10,11)12/h8H,3-7H2,1-2H3
InChIKeyZPEKGVREZDQPQX-UHFFFAOYSA-N
MW246.36 g/mol
LogP4.55
Rot. Bonds7

About 1,1,1-trifluoro-3,3-bis(propylsulfanyl)propane

1,1,1-trifluoro-3,3-bis(propylsulfanyl)propane (PubChem CID 10824348) has the molecular formula C9H17F3S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 1,1,1-trifluoro-3,3-bis(propylsulfanyl)propane.

Molecular Properties

Compound Name1,1,1-trifluoro-3,3-bis(propylsulfanyl)propane
PubChem CID10824348
Molecular FormulaC9H17F3S2
Molecular Weight246.36 g/mol
Exact Mass246.07
IUPAC Name1,1,1-trifluoro-3,3-bis(propylsulfanyl)propane
SMILESCCCSC(CC(F)(F)F)SCCC
InChIInChI=1S/C9H17F3S2/c1-3-5-13-8(14-6-4-2)7-9(10,11)12/h8H,3-7H2,1-2H3
InChIKeyZPEKGVREZDQPQX-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 54.55
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 1,1,1-trifluoro-3,3-bis(propylsulfanyl)propane?
The IUPAC name of 1,1,1-trifluoro-3,3-bis(propylsulfanyl)propane (CID 10824348) is 1,1,1-trifluoro-3,3-bis(propylsulfanyl)propane.
What is the SMILES notation for 1,1,1-trifluoro-3,3-bis(propylsulfanyl)propane?
The canonical SMILES for 1,1,1-trifluoro-3,3-bis(propylsulfanyl)propane is CCCSC(CC(F)(F)F)SCCC.
What is the InChIKey of 1,1,1-trifluoro-3,3-bis(propylsulfanyl)propane?
The InChIKey is ZPEKGVREZDQPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3S2/c1-3-5-13-8(14-6-4-2)7-9(10,11)12/h8H,3-7H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3,3-bis(propylsulfanyl)propane?
1,1,1-trifluoro-3,3-bis(propylsulfanyl)propane has a molecular weight of 246.36 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3,3-bis(propylsulfanyl)propane is sourced from PubChem (CID 10824348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).