O-decyl methylsulfanylmethanethioate

C12H24OS2 — CID 11064779

IUPACO-decyl methylsulfanylmethanethioate
SMILESCCCCCCCCCCOC(=S)SC
InChIInChI=1S/C12H24OS2/c1-3-4-5-6-7-8-9-10-11-13-12(14)15-2/h3-11H2,1-2H3
InChIKeyHGXGTHJGZGJISO-UHFFFAOYSA-N
MW248.46 g/mol
LogP4.79
Rot. Bonds9

About O-decyl methylsulfanylmethanethioate

O-decyl methylsulfanylmethanethioate (PubChem CID 11064779) has the molecular formula C12H24OS2 and a molecular weight of 248.46 g/mol. Its IUPAC name is O-decyl methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-decyl methylsulfanylmethanethioate
PubChem CID11064779
Molecular FormulaC12H24OS2
Molecular Weight248.46 g/mol
Exact Mass248.13
IUPAC NameO-decyl methylsulfanylmethanethioate
SMILESCCCCCCCCCCOC(=S)SC
InChIInChI=1S/C12H24OS2/c1-3-4-5-6-7-8-9-10-11-13-12(14)15-2/h3-11H2,1-2H3
InChIKeyHGXGTHJGZGJISO-UHFFFAOYSA-N
XLogP4.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.46
LogP ≤ 54.79
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-decyl methylsulfanylmethanethioate?
The IUPAC name of O-decyl methylsulfanylmethanethioate (CID 11064779) is O-decyl methylsulfanylmethanethioate.
What is the SMILES notation for O-decyl methylsulfanylmethanethioate?
The canonical SMILES for O-decyl methylsulfanylmethanethioate is CCCCCCCCCCOC(=S)SC.
What is the InChIKey of O-decyl methylsulfanylmethanethioate?
The InChIKey is HGXGTHJGZGJISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS2/c1-3-4-5-6-7-8-9-10-11-13-12(14)15-2/h3-11H2,1-2H3.
What are the key properties of O-decyl methylsulfanylmethanethioate?
O-decyl methylsulfanylmethanethioate has a molecular weight of 248.46 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-decyl methylsulfanylmethanethioate is sourced from PubChem (CID 11064779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).