S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate

C12H14O2S2 — CID 71407903

IUPACS-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate
SMILESCC(=O)SC[C@@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C12H14O2S2/c1-9(8-15-10(2)13)12(14)16-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/t9-/m1/s1
InChIKeyJZUAYIBHVKDOBV-SECBINFHSA-N
MW254.38 g/mol
LogP3.22
Rot. Bonds4

About S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate

S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate (PubChem CID 71407903) has the molecular formula C12H14O2S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate.

Molecular Properties

Compound NameS-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate
PubChem CID71407903
Molecular FormulaC12H14O2S2
Molecular Weight254.38 g/mol
Exact Mass254.04
IUPAC NameS-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate
SMILESCC(=O)SC[C@@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C12H14O2S2/c1-9(8-15-10(2)13)12(14)16-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/t9-/m1/s1
InChIKeyJZUAYIBHVKDOBV-SECBINFHSA-N
XLogP3.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate?
The IUPAC name of S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate (CID 71407903) is S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate.
What is the SMILES notation for S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate?
The canonical SMILES for S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate is CC(=O)SC[C@@H](C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate?
The InChIKey is JZUAYIBHVKDOBV-SECBINFHSA-N. The full InChI is InChI=1S/C12H14O2S2/c1-9(8-15-10(2)13)12(14)16-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/t9-/m1/s1.
What are the key properties of S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate?
S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate has a molecular weight of 254.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate is sourced from PubChem (CID 71407903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).