O-ethyl pentylsulfanylmethanethioate

C8H16OS2 — CID 14324980

IUPACO-ethyl pentylsulfanylmethanethioate
SMILESCCCCCSC(=S)OCC
InChIInChI=1S/C8H16OS2/c1-3-5-6-7-11-8(10)9-4-2/h3-7H2,1-2H3
InChIKeyYQMWDQPSLYNLRJ-UHFFFAOYSA-N
MW192.35 g/mol
LogP3.23
Rot. Bonds5

About O-ethyl pentylsulfanylmethanethioate

O-ethyl pentylsulfanylmethanethioate (PubChem CID 14324980) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is O-ethyl pentylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl pentylsulfanylmethanethioate
PubChem CID14324980
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC NameO-ethyl pentylsulfanylmethanethioate
SMILESCCCCCSC(=S)OCC
InChIInChI=1S/C8H16OS2/c1-3-5-6-7-11-8(10)9-4-2/h3-7H2,1-2H3
InChIKeyYQMWDQPSLYNLRJ-UHFFFAOYSA-N
XLogP3.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl pentylsulfanylmethanethioate?
The IUPAC name of O-ethyl pentylsulfanylmethanethioate (CID 14324980) is O-ethyl pentylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl pentylsulfanylmethanethioate?
The canonical SMILES for O-ethyl pentylsulfanylmethanethioate is CCCCCSC(=S)OCC.
What is the InChIKey of O-ethyl pentylsulfanylmethanethioate?
The InChIKey is YQMWDQPSLYNLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS2/c1-3-5-6-7-11-8(10)9-4-2/h3-7H2,1-2H3.
What are the key properties of O-ethyl pentylsulfanylmethanethioate?
O-ethyl pentylsulfanylmethanethioate has a molecular weight of 192.35 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl pentylsulfanylmethanethioate is sourced from PubChem (CID 14324980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).