O-propan-2-yl prop-2-enylsulfanylmethanethioate

C7H12OS2 — CID 14324988

IUPACO-propan-2-yl prop-2-enylsulfanylmethanethioate
SMILESC=CCSC(=S)OC(C)C
InChIInChI=1S/C7H12OS2/c1-4-5-10-7(9)8-6(2)3/h4,6H,1,5H2,2-3H3
InChIKeyYKNZEQYWCZOVMH-UHFFFAOYSA-N
MW176.31 g/mol
LogP2.62
Rot. Bonds3

About O-propan-2-yl prop-2-enylsulfanylmethanethioate

O-propan-2-yl prop-2-enylsulfanylmethanethioate (PubChem CID 14324988) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is O-propan-2-yl prop-2-enylsulfanylmethanethioate.

Molecular Properties

Compound NameO-propan-2-yl prop-2-enylsulfanylmethanethioate
PubChem CID14324988
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC NameO-propan-2-yl prop-2-enylsulfanylmethanethioate
SMILESC=CCSC(=S)OC(C)C
InChIInChI=1S/C7H12OS2/c1-4-5-10-7(9)8-6(2)3/h4,6H,1,5H2,2-3H3
InChIKeyYKNZEQYWCZOVMH-UHFFFAOYSA-N
XLogP2.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-propan-2-yl prop-2-enylsulfanylmethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl prop-2-enylsulfanylmethanethioate?
The IUPAC name of O-propan-2-yl prop-2-enylsulfanylmethanethioate (CID 14324988) is O-propan-2-yl prop-2-enylsulfanylmethanethioate.
What is the SMILES notation for O-propan-2-yl prop-2-enylsulfanylmethanethioate?
The canonical SMILES for O-propan-2-yl prop-2-enylsulfanylmethanethioate is C=CCSC(=S)OC(C)C.
What is the InChIKey of O-propan-2-yl prop-2-enylsulfanylmethanethioate?
The InChIKey is YKNZEQYWCZOVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-4-5-10-7(9)8-6(2)3/h4,6H,1,5H2,2-3H3.
What are the key properties of O-propan-2-yl prop-2-enylsulfanylmethanethioate?
O-propan-2-yl prop-2-enylsulfanylmethanethioate has a molecular weight of 176.31 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl prop-2-enylsulfanylmethanethioate is sourced from PubChem (CID 14324988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).