O-propan-2-yl propan-2-ylsulfanylmethanethioate

C7H14OS2 — CID 536604

IUPACO-propan-2-yl propan-2-ylsulfanylmethanethioate
SMILESCC(C)OC(=S)SC(C)C
InChIInChI=1S/C7H14OS2/c1-5(2)8-7(9)10-6(3)4/h5-6H,1-4H3
InChIKeyHSNHLHNSJCYPNU-UHFFFAOYSA-N
MW178.32 g/mol
LogP2.84
Rot. Bonds2

About O-propan-2-yl propan-2-ylsulfanylmethanethioate

O-propan-2-yl propan-2-ylsulfanylmethanethioate (PubChem CID 536604) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is O-propan-2-yl propan-2-ylsulfanylmethanethioate.

Molecular Properties

Compound NameO-propan-2-yl propan-2-ylsulfanylmethanethioate
PubChem CID536604
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC NameO-propan-2-yl propan-2-ylsulfanylmethanethioate
SMILESCC(C)OC(=S)SC(C)C
InChIInChI=1S/C7H14OS2/c1-5(2)8-7(9)10-6(3)4/h5-6H,1-4H3
InChIKeyHSNHLHNSJCYPNU-UHFFFAOYSA-N
XLogP2.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 52.84
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-propan-2-yl propan-2-ylsulfanylmethanethioate?
The IUPAC name of O-propan-2-yl propan-2-ylsulfanylmethanethioate (CID 536604) is O-propan-2-yl propan-2-ylsulfanylmethanethioate.
What is the SMILES notation for O-propan-2-yl propan-2-ylsulfanylmethanethioate?
The canonical SMILES for O-propan-2-yl propan-2-ylsulfanylmethanethioate is CC(C)OC(=S)SC(C)C.
What is the InChIKey of O-propan-2-yl propan-2-ylsulfanylmethanethioate?
The InChIKey is HSNHLHNSJCYPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-5(2)8-7(9)10-6(3)4/h5-6H,1-4H3.
What are the key properties of O-propan-2-yl propan-2-ylsulfanylmethanethioate?
O-propan-2-yl propan-2-ylsulfanylmethanethioate has a molecular weight of 178.32 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl propan-2-ylsulfanylmethanethioate is sourced from PubChem (CID 536604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).