O-(1-phenylpropyl) methylsulfanylmethanethioate

C11H14OS2 — CID 86183246

IUPACO-(1-phenylpropyl) methylsulfanylmethanethioate
SMILESCCC(OC(=S)SC)c1ccccc1
InChIInChI=1S/C11H14OS2/c1-3-10(12-11(13)14-2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3
InChIKeyNFALAUMZJNSYOE-UHFFFAOYSA-N
MW226.37 g/mol
LogP3.80
Rot. Bonds3

About O-(1-phenylpropyl) methylsulfanylmethanethioate

O-(1-phenylpropyl) methylsulfanylmethanethioate (PubChem CID 86183246) has the molecular formula C11H14OS2 and a molecular weight of 226.37 g/mol. Its IUPAC name is O-(1-phenylpropyl) methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(1-phenylpropyl) methylsulfanylmethanethioate
PubChem CID86183246
Molecular FormulaC11H14OS2
Molecular Weight226.37 g/mol
Exact Mass226.05
IUPAC NameO-(1-phenylpropyl) methylsulfanylmethanethioate
SMILESCCC(OC(=S)SC)c1ccccc1
InChIInChI=1S/C11H14OS2/c1-3-10(12-11(13)14-2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3
InChIKeyNFALAUMZJNSYOE-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 53.80
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-(1-phenylpropyl) methylsulfanylmethanethioate?
The IUPAC name of O-(1-phenylpropyl) methylsulfanylmethanethioate (CID 86183246) is O-(1-phenylpropyl) methylsulfanylmethanethioate.
What is the SMILES notation for O-(1-phenylpropyl) methylsulfanylmethanethioate?
The canonical SMILES for O-(1-phenylpropyl) methylsulfanylmethanethioate is CCC(OC(=S)SC)c1ccccc1.
What is the InChIKey of O-(1-phenylpropyl) methylsulfanylmethanethioate?
The InChIKey is NFALAUMZJNSYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS2/c1-3-10(12-11(13)14-2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3.
What are the key properties of O-(1-phenylpropyl) methylsulfanylmethanethioate?
O-(1-phenylpropyl) methylsulfanylmethanethioate has a molecular weight of 226.37 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1-phenylpropyl) methylsulfanylmethanethioate is sourced from PubChem (CID 86183246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).