O-(3-phenylpropyl) methylsulfanylmethanethioate

C11H14OS2 — CID 15507760

IUPACO-(3-phenylpropyl) methylsulfanylmethanethioate
SMILESCSC(=S)OCCCc1ccccc1
InChIInChI=1S/C11H14OS2/c1-14-11(13)12-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyZXEHWHVKXOXVID-UHFFFAOYSA-N
MW226.37 g/mol
LogP3.28
Rot. Bonds4

About O-(3-phenylpropyl) methylsulfanylmethanethioate

O-(3-phenylpropyl) methylsulfanylmethanethioate (PubChem CID 15507760) has the molecular formula C11H14OS2 and a molecular weight of 226.37 g/mol. Its IUPAC name is O-(3-phenylpropyl) methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(3-phenylpropyl) methylsulfanylmethanethioate
PubChem CID15507760
Molecular FormulaC11H14OS2
Molecular Weight226.37 g/mol
Exact Mass226.05
IUPAC NameO-(3-phenylpropyl) methylsulfanylmethanethioate
SMILESCSC(=S)OCCCc1ccccc1
InChIInChI=1S/C11H14OS2/c1-14-11(13)12-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyZXEHWHVKXOXVID-UHFFFAOYSA-N
XLogP3.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(3-phenylpropyl) methylsulfanylmethanethioate?
The IUPAC name of O-(3-phenylpropyl) methylsulfanylmethanethioate (CID 15507760) is O-(3-phenylpropyl) methylsulfanylmethanethioate.
What is the SMILES notation for O-(3-phenylpropyl) methylsulfanylmethanethioate?
The canonical SMILES for O-(3-phenylpropyl) methylsulfanylmethanethioate is CSC(=S)OCCCc1ccccc1.
What is the InChIKey of O-(3-phenylpropyl) methylsulfanylmethanethioate?
The InChIKey is ZXEHWHVKXOXVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS2/c1-14-11(13)12-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of O-(3-phenylpropyl) methylsulfanylmethanethioate?
O-(3-phenylpropyl) methylsulfanylmethanethioate has a molecular weight of 226.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-phenylpropyl) methylsulfanylmethanethioate is sourced from PubChem (CID 15507760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).