O-(1-methoxypropan-2-yl) 1-methoxypropan-2-ylsulfanylmethanethioate

C9H18O3S2 — CID 19986551

IUPACO-(1-methoxypropan-2-yl) 1-methoxypropan-2-ylsulfanylmethanethioate
SMILESCOCC(C)OC(=S)SC(C)COC
InChIInChI=1S/C9H18O3S2/c1-7(5-10-3)12-9(13)14-8(2)6-11-4/h7-8H,5-6H2,1-4H3
InChIKeyZTWRRDFOIHLDJE-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.09
Rot. Bonds6

About O-(1-methoxypropan-2-yl) 1-methoxypropan-2-ylsulfanylmethanethioate

O-(1-methoxypropan-2-yl) 1-methoxypropan-2-ylsulfanylmethanethioate (PubChem CID 19986551) has the molecular formula C9H18O3S2 and a molecular weight of 238.37 g/mol. Its IUPAC name is O-(1-methoxypropan-2-yl) 1-methoxypropan-2-ylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(1-methoxypropan-2-yl) 1-methoxypropan-2-ylsulfanylmethanethioate
PubChem CID19986551
Molecular FormulaC9H18O3S2
Molecular Weight238.37 g/mol
Exact Mass238.07
IUPAC NameO-(1-methoxypropan-2-yl) 1-methoxypropan-2-ylsulfanylmethanethioate
SMILESCOCC(C)OC(=S)SC(C)COC
InChIInChI=1S/C9H18O3S2/c1-7(5-10-3)12-9(13)14-8(2)6-11-4/h7-8H,5-6H2,1-4H3
InChIKeyZTWRRDFOIHLDJE-UHFFFAOYSA-N
XLogP2.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-methoxypropan-2-yl) 1-methoxypropan-2-ylsulfanylmethanethioate?
The IUPAC name of O-(1-methoxypropan-2-yl) 1-methoxypropan-2-ylsulfanylmethanethioate (CID 19986551) is O-(1-methoxypropan-2-yl) 1-methoxypropan-2-ylsulfanylmethanethioate.
What is the SMILES notation for O-(1-methoxypropan-2-yl) 1-methoxypropan-2-ylsulfanylmethanethioate?
The canonical SMILES for O-(1-methoxypropan-2-yl) 1-methoxypropan-2-ylsulfanylmethanethioate is COCC(C)OC(=S)SC(C)COC.
What is the InChIKey of O-(1-methoxypropan-2-yl) 1-methoxypropan-2-ylsulfanylmethanethioate?
The InChIKey is ZTWRRDFOIHLDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S2/c1-7(5-10-3)12-9(13)14-8(2)6-11-4/h7-8H,5-6H2,1-4H3.
What are the key properties of O-(1-methoxypropan-2-yl) 1-methoxypropan-2-ylsulfanylmethanethioate?
O-(1-methoxypropan-2-yl) 1-methoxypropan-2-ylsulfanylmethanethioate has a molecular weight of 238.37 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1-methoxypropan-2-yl) 1-methoxypropan-2-ylsulfanylmethanethioate is sourced from PubChem (CID 19986551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).