O-propan-2-yl ethylsulfanylmethanethioate

C6H12OS2 — CID 539987

IUPACO-propan-2-yl ethylsulfanylmethanethioate
SMILESCCSC(=S)OC(C)C
InChIInChI=1S/C6H12OS2/c1-4-9-6(8)7-5(2)3/h5H,4H2,1-3H3
InChIKeyFZWPRGCPLDOYAA-UHFFFAOYSA-N
MW164.29 g/mol
LogP2.45
Rot. Bonds2

About O-propan-2-yl ethylsulfanylmethanethioate

O-propan-2-yl ethylsulfanylmethanethioate (PubChem CID 539987) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is O-propan-2-yl ethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-propan-2-yl ethylsulfanylmethanethioate
PubChem CID539987
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC NameO-propan-2-yl ethylsulfanylmethanethioate
SMILESCCSC(=S)OC(C)C
InChIInChI=1S/C6H12OS2/c1-4-9-6(8)7-5(2)3/h5H,4H2,1-3H3
InChIKeyFZWPRGCPLDOYAA-UHFFFAOYSA-N
XLogP2.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 52.45
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 ethylsulfanylmethanethioate?
The IUPAC name of O-propan-2-yl ethylsulfanylmethanethioate (CID 539987) is O-propan-2-yl ethylsulfanylmethanethioate.
What is the SMILES notation for O-propan-2-yl ethylsulfanylmethanethioate?
The canonical SMILES for O-propan-2-yl ethylsulfanylmethanethioate is CCSC(=S)OC(C)C.
What is the InChIKey of O-propan-2-yl ethylsulfanylmethanethioate?
The InChIKey is FZWPRGCPLDOYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2/c1-4-9-6(8)7-5(2)3/h5H,4H2,1-3H3.
What are the key properties of O-propan-2-yl ethylsulfanylmethanethioate?
O-propan-2-yl ethylsulfanylmethanethioate has a molecular weight of 164.29 g/mol, XLogP of 2.45, 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 ethylsulfanylmethanethioate is sourced from PubChem (CID 539987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).