O-octyl methylsulfanylmethanethioate

C10H20OS2 — CID 12500856

IUPACO-octyl methylsulfanylmethanethioate
SMILESCCCCCCCCOC(=S)SC
InChIInChI=1S/C10H20OS2/c1-3-4-5-6-7-8-9-11-10(12)13-2/h3-9H2,1-2H3
InChIKeyNBANAHFFZMHKEO-UHFFFAOYSA-N
MW220.40 g/mol
LogP4.01
Rot. Bonds7

About O-octyl methylsulfanylmethanethioate

O-octyl methylsulfanylmethanethioate (PubChem CID 12500856) has the molecular formula C10H20OS2 and a molecular weight of 220.40 g/mol. Its IUPAC name is O-octyl methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-octyl methylsulfanylmethanethioate
PubChem CID12500856
Molecular FormulaC10H20OS2
Molecular Weight220.40 g/mol
Exact Mass220.10
IUPAC NameO-octyl methylsulfanylmethanethioate
SMILESCCCCCCCCOC(=S)SC
InChIInChI=1S/C10H20OS2/c1-3-4-5-6-7-8-9-11-10(12)13-2/h3-9H2,1-2H3
InChIKeyNBANAHFFZMHKEO-UHFFFAOYSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.40
LogP ≤ 54.01
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-octyl methylsulfanylmethanethioate?
The IUPAC name of O-octyl methylsulfanylmethanethioate (CID 12500856) is O-octyl methylsulfanylmethanethioate.
What is the SMILES notation for O-octyl methylsulfanylmethanethioate?
The canonical SMILES for O-octyl methylsulfanylmethanethioate is CCCCCCCCOC(=S)SC.
What is the InChIKey of O-octyl methylsulfanylmethanethioate?
The InChIKey is NBANAHFFZMHKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS2/c1-3-4-5-6-7-8-9-11-10(12)13-2/h3-9H2,1-2H3.
What are the key properties of O-octyl methylsulfanylmethanethioate?
O-octyl methylsulfanylmethanethioate has a molecular weight of 220.40 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-octyl methylsulfanylmethanethioate is sourced from PubChem (CID 12500856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).