S-phenyl 2,2-dimethylcyclopropane-1-carbothioate

C12H14OS — CID 122535305

IUPACS-phenyl 2,2-dimethylcyclopropane-1-carbothioate
SMILESCC1(C)CC1C(=O)Sc1ccccc1
InChIInChI=1S/C12H14OS/c1-12(2)8-10(12)11(13)14-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyQJZVUIPOFRIZEQ-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.35
Rot. Bonds2

About S-phenyl 2,2-dimethylcyclopropane-1-carbothioate

S-phenyl 2,2-dimethylcyclopropane-1-carbothioate (PubChem CID 122535305) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is S-phenyl 2,2-dimethylcyclopropane-1-carbothioate.

Molecular Properties

Compound NameS-phenyl 2,2-dimethylcyclopropane-1-carbothioate
PubChem CID122535305
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC NameS-phenyl 2,2-dimethylcyclopropane-1-carbothioate
SMILESCC1(C)CC1C(=O)Sc1ccccc1
InChIInChI=1S/C12H14OS/c1-12(2)8-10(12)11(13)14-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyQJZVUIPOFRIZEQ-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.35
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 2,2-dimethylcyclopropane-1-carbothioate?
The IUPAC name of S-phenyl 2,2-dimethylcyclopropane-1-carbothioate (CID 122535305) is S-phenyl 2,2-dimethylcyclopropane-1-carbothioate.
What is the SMILES notation for S-phenyl 2,2-dimethylcyclopropane-1-carbothioate?
The canonical SMILES for S-phenyl 2,2-dimethylcyclopropane-1-carbothioate is CC1(C)CC1C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 2,2-dimethylcyclopropane-1-carbothioate?
The InChIKey is QJZVUIPOFRIZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-12(2)8-10(12)11(13)14-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3.
What are the key properties of S-phenyl 2,2-dimethylcyclopropane-1-carbothioate?
S-phenyl 2,2-dimethylcyclopropane-1-carbothioate has a molecular weight of 206.31 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2,2-dimethylcyclopropane-1-carbothioate is sourced from PubChem (CID 122535305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).