O-(2-methylpropyl) 2-methylpropylsulfanylmethanethioate

C9H18OS2 — CID 102014603

IUPACO-(2-methylpropyl) 2-methylpropylsulfanylmethanethioate
SMILESCC(C)COC(=S)SCC(C)C
InChIInChI=1S/C9H18OS2/c1-7(2)5-10-9(11)12-6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyNHTCJLYOPBWKSX-UHFFFAOYSA-N
MW206.38 g/mol
LogP3.33
Rot. Bonds4

About O-(2-methylpropyl) 2-methylpropylsulfanylmethanethioate

O-(2-methylpropyl) 2-methylpropylsulfanylmethanethioate (PubChem CID 102014603) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is O-(2-methylpropyl) 2-methylpropylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-methylpropyl) 2-methylpropylsulfanylmethanethioate
PubChem CID102014603
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC NameO-(2-methylpropyl) 2-methylpropylsulfanylmethanethioate
SMILESCC(C)COC(=S)SCC(C)C
InChIInChI=1S/C9H18OS2/c1-7(2)5-10-9(11)12-6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyNHTCJLYOPBWKSX-UHFFFAOYSA-N
XLogP3.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2-methylpropyl) 2-methylpropylsulfanylmethanethioate?
The IUPAC name of O-(2-methylpropyl) 2-methylpropylsulfanylmethanethioate (CID 102014603) is O-(2-methylpropyl) 2-methylpropylsulfanylmethanethioate.
What is the SMILES notation for O-(2-methylpropyl) 2-methylpropylsulfanylmethanethioate?
The canonical SMILES for O-(2-methylpropyl) 2-methylpropylsulfanylmethanethioate is CC(C)COC(=S)SCC(C)C.
What is the InChIKey of O-(2-methylpropyl) 2-methylpropylsulfanylmethanethioate?
The InChIKey is NHTCJLYOPBWKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS2/c1-7(2)5-10-9(11)12-6-8(3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of O-(2-methylpropyl) 2-methylpropylsulfanylmethanethioate?
O-(2-methylpropyl) 2-methylpropylsulfanylmethanethioate has a molecular weight of 206.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-methylpropyl) 2-methylpropylsulfanylmethanethioate is sourced from PubChem (CID 102014603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).