S-[(2-methylpropan-2-yl)oxy] benzenecarbothioate

C11H14O2S — CID 132992612

IUPACS-[(2-methylpropan-2-yl)oxy] benzenecarbothioate
SMILESCC(C)(C)OSC(=O)c1ccccc1
InChIInChI=1S/C11H14O2S/c1-11(2,3)13-14-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyJJKRZNCLARAVKW-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.29
Rot. Bonds2

About S-[(2-methylpropan-2-yl)oxy] benzenecarbothioate

S-[(2-methylpropan-2-yl)oxy] benzenecarbothioate (PubChem CID 132992612) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is S-[(2-methylpropan-2-yl)oxy] benzenecarbothioate.

Molecular Properties

Compound NameS-[(2-methylpropan-2-yl)oxy] benzenecarbothioate
PubChem CID132992612
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC NameS-[(2-methylpropan-2-yl)oxy] benzenecarbothioate
SMILESCC(C)(C)OSC(=O)c1ccccc1
InChIInChI=1S/C11H14O2S/c1-11(2,3)13-14-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyJJKRZNCLARAVKW-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2-methylpropan-2-yl)oxy] benzenecarbothioate?
The IUPAC name of S-[(2-methylpropan-2-yl)oxy] benzenecarbothioate (CID 132992612) is S-[(2-methylpropan-2-yl)oxy] benzenecarbothioate.
What is the SMILES notation for S-[(2-methylpropan-2-yl)oxy] benzenecarbothioate?
The canonical SMILES for S-[(2-methylpropan-2-yl)oxy] benzenecarbothioate is CC(C)(C)OSC(=O)c1ccccc1.
What is the InChIKey of S-[(2-methylpropan-2-yl)oxy] benzenecarbothioate?
The InChIKey is JJKRZNCLARAVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-11(2,3)13-14-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of S-[(2-methylpropan-2-yl)oxy] benzenecarbothioate?
S-[(2-methylpropan-2-yl)oxy] benzenecarbothioate has a molecular weight of 210.30 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-methylpropan-2-yl)oxy] benzenecarbothioate is sourced from PubChem (CID 132992612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).