S-(5,5,5-trichloropentyl) 2,2,2-trichloroethanethioate

C7H8Cl6OS — CID 71387453

IUPACS-(5,5,5-trichloropentyl) 2,2,2-trichloroethanethioate
SMILESO=C(SCCCCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H8Cl6OS/c8-6(9,10)3-1-2-4-15-5(14)7(11,12)13/h1-4H2
InChIKeyAAYOPVWUNSOFBZ-UHFFFAOYSA-N
MW352.93 g/mol
LogP5.16
Rot. Bonds4

About S-(5,5,5-trichloropentyl) 2,2,2-trichloroethanethioate

S-(5,5,5-trichloropentyl) 2,2,2-trichloroethanethioate (PubChem CID 71387453) has the molecular formula C7H8Cl6OS and a molecular weight of 352.93 g/mol. Its IUPAC name is S-(5,5,5-trichloropentyl) 2,2,2-trichloroethanethioate.

Molecular Properties

Compound NameS-(5,5,5-trichloropentyl) 2,2,2-trichloroethanethioate
PubChem CID71387453
Molecular FormulaC7H8Cl6OS
Molecular Weight352.93 g/mol
Exact Mass349.84
IUPAC NameS-(5,5,5-trichloropentyl) 2,2,2-trichloroethanethioate
SMILESO=C(SCCCCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H8Cl6OS/c8-6(9,10)3-1-2-4-15-5(14)7(11,12)13/h1-4H2
InChIKeyAAYOPVWUNSOFBZ-UHFFFAOYSA-N
XLogP5.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.93
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7,7,7-trichloroheptan-2-one
CID 537392
16,16,16-trichlorohexadecanoic acid
CID 57105888
S-(4-carbonochloridoylsulfanylbutyl) chloromethanethioate
CID 156907895
S-hexyl 2,2,2-trifluoroethanethioate
CID 15212559
S-butyl 2,2-dimethylpropanethioate
CID 12634487
5,5,5-trichloropentylphosphane
CID 152727751
1,1,1,21-tetrachlorohenicosane
CID 121232970
5,5,5-trichloropentan-1-amine
CID 23423634
1,1,1,12-tetrachlorododecane
CID 169446882
S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate
CID 167600522
ethyl 8,8,8-trichlorooctanoate
CID 141267999
S-[(4-chlorophenyl)methyl] 2,2,2-trichloroethanethioate
CID 11141226

Frequently Asked Questions

What is the IUPAC name of S-(5,5,5-trichloropentyl) 2,2,2-trichloroethanethioate?
The IUPAC name of S-(5,5,5-trichloropentyl) 2,2,2-trichloroethanethioate (CID 71387453) is S-(5,5,5-trichloropentyl) 2,2,2-trichloroethanethioate.
What is the SMILES notation for S-(5,5,5-trichloropentyl) 2,2,2-trichloroethanethioate?
The canonical SMILES for S-(5,5,5-trichloropentyl) 2,2,2-trichloroethanethioate is O=C(SCCCCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of S-(5,5,5-trichloropentyl) 2,2,2-trichloroethanethioate?
The InChIKey is AAYOPVWUNSOFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl6OS/c8-6(9,10)3-1-2-4-15-5(14)7(11,12)13/h1-4H2.
What are the key properties of S-(5,5,5-trichloropentyl) 2,2,2-trichloroethanethioate?
S-(5,5,5-trichloropentyl) 2,2,2-trichloroethanethioate has a molecular weight of 352.93 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5,5,5-trichloropentyl) 2,2,2-trichloroethanethioate is sourced from PubChem (CID 71387453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).