S-benzyl 2-methylpropanethioate

C11H14OS — CID 12561691

IUPACS-benzyl 2-methylpropanethioate
SMILESCC(C)C(=O)SCc1ccccc1
InChIInChI=1S/C11H14OS/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyKYJFJIMIPKSVRV-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.10
Rot. Bonds3

About S-benzyl 2-methylpropanethioate

S-benzyl 2-methylpropanethioate (PubChem CID 12561691) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is S-benzyl 2-methylpropanethioate.

Molecular Properties

Compound NameS-benzyl 2-methylpropanethioate
PubChem CID12561691
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC NameS-benzyl 2-methylpropanethioate
SMILESCC(C)C(=O)SCc1ccccc1
InChIInChI=1S/C11H14OS/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyKYJFJIMIPKSVRV-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.10
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 2-methylpropanethioate?
The IUPAC name of S-benzyl 2-methylpropanethioate (CID 12561691) is S-benzyl 2-methylpropanethioate.
What is the SMILES notation for S-benzyl 2-methylpropanethioate?
The canonical SMILES for S-benzyl 2-methylpropanethioate is CC(C)C(=O)SCc1ccccc1.
What is the InChIKey of S-benzyl 2-methylpropanethioate?
The InChIKey is KYJFJIMIPKSVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of S-benzyl 2-methylpropanethioate?
S-benzyl 2-methylpropanethioate has a molecular weight of 194.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl 2-methylpropanethioate is sourced from PubChem (CID 12561691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).