1-(2-chloro-1,1,2-trifluoroethyl)sulfanylhexane

C8H14ClF3S — CID 19782013

IUPAC1-(2-chloro-1,1,2-trifluoroethyl)sulfanylhexane
SMILESCCCCCCSC(F)(F)C(F)Cl
InChIInChI=1S/C8H14ClF3S/c1-2-3-4-5-6-13-8(11,12)7(9)10/h7H,2-6H2,1H3
InChIKeyOJVVKUCZMIQUNI-UHFFFAOYSA-N
MW234.71 g/mol
LogP4.43
Rot. Bonds7

About 1-(2-chloro-1,1,2-trifluoroethyl)sulfanylhexane

1-(2-chloro-1,1,2-trifluoroethyl)sulfanylhexane (PubChem CID 19782013) has the molecular formula C8H14ClF3S and a molecular weight of 234.71 g/mol. Its IUPAC name is 1-(2-chloro-1,1,2-trifluoroethyl)sulfanylhexane.

Molecular Properties

Compound Name1-(2-chloro-1,1,2-trifluoroethyl)sulfanylhexane
PubChem CID19782013
Molecular FormulaC8H14ClF3S
Molecular Weight234.71 g/mol
Exact Mass234.05
IUPAC Name1-(2-chloro-1,1,2-trifluoroethyl)sulfanylhexane
SMILESCCCCCCSC(F)(F)C(F)Cl
InChIInChI=1S/C8H14ClF3S/c1-2-3-4-5-6-13-8(11,12)7(9)10/h7H,2-6H2,1H3
InChIKeyOJVVKUCZMIQUNI-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.71
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-1,1,2-trifluoroethyl)sulfanylhexane?
The IUPAC name of 1-(2-chloro-1,1,2-trifluoroethyl)sulfanylhexane (CID 19782013) is 1-(2-chloro-1,1,2-trifluoroethyl)sulfanylhexane.
What is the SMILES notation for 1-(2-chloro-1,1,2-trifluoroethyl)sulfanylhexane?
The canonical SMILES for 1-(2-chloro-1,1,2-trifluoroethyl)sulfanylhexane is CCCCCCSC(F)(F)C(F)Cl.
What is the InChIKey of 1-(2-chloro-1,1,2-trifluoroethyl)sulfanylhexane?
The InChIKey is OJVVKUCZMIQUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClF3S/c1-2-3-4-5-6-13-8(11,12)7(9)10/h7H,2-6H2,1H3.
What are the key properties of 1-(2-chloro-1,1,2-trifluoroethyl)sulfanylhexane?
1-(2-chloro-1,1,2-trifluoroethyl)sulfanylhexane has a molecular weight of 234.71 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-1,1,2-trifluoroethyl)sulfanylhexane is sourced from PubChem (CID 19782013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).