S-benzyl propanethioate

C10H12OS — CID 10856082

IUPACS-benzyl propanethioate
SMILESCCC(=O)SCc1ccccc1
InChIInChI=1S/C10H12OS/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyHVQYODLLQPXQEB-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.86
Rot. Bonds3

About S-benzyl propanethioate

S-benzyl propanethioate (PubChem CID 10856082) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is S-benzyl propanethioate.

Molecular Properties

Compound NameS-benzyl propanethioate
PubChem CID10856082
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC NameS-benzyl propanethioate
SMILESCCC(=O)SCc1ccccc1
InChIInChI=1S/C10H12OS/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyHVQYODLLQPXQEB-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-benzyl propanethioate?
The IUPAC name of S-benzyl propanethioate (CID 10856082) is S-benzyl propanethioate.
What is the SMILES notation for S-benzyl propanethioate?
The canonical SMILES for S-benzyl propanethioate is CCC(=O)SCc1ccccc1.
What is the InChIKey of S-benzyl propanethioate?
The InChIKey is HVQYODLLQPXQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of S-benzyl propanethioate?
S-benzyl propanethioate has a molecular weight of 180.27 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl propanethioate is sourced from PubChem (CID 10856082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).