S-phenyl 2-methylpropanethioate

C10H12OS — CID 11105960

IUPACS-phenyl 2-methylpropanethioate
SMILESCC(C)C(=O)Sc1ccccc1
InChIInChI=1S/C10H12OS/c1-8(2)10(11)12-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyQBSNMPRRAPQQJL-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.96
Rot. Bonds2

About S-phenyl 2-methylpropanethioate

S-phenyl 2-methylpropanethioate (PubChem CID 11105960) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is S-phenyl 2-methylpropanethioate.

Molecular Properties

Compound NameS-phenyl 2-methylpropanethioate
PubChem CID11105960
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC NameS-phenyl 2-methylpropanethioate
SMILESCC(C)C(=O)Sc1ccccc1
InChIInChI=1S/C10H12OS/c1-8(2)10(11)12-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyQBSNMPRRAPQQJL-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.96
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-phenyl 2-methylpropanethioate?
The IUPAC name of S-phenyl 2-methylpropanethioate (CID 11105960) is S-phenyl 2-methylpropanethioate.
What is the SMILES notation for S-phenyl 2-methylpropanethioate?
The canonical SMILES for S-phenyl 2-methylpropanethioate is CC(C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 2-methylpropanethioate?
The InChIKey is QBSNMPRRAPQQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-8(2)10(11)12-9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of S-phenyl 2-methylpropanethioate?
S-phenyl 2-methylpropanethioate has a molecular weight of 180.27 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-methylpropanethioate is sourced from PubChem (CID 11105960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).