tert-butyl phenylsulfanylformate

C11H14O2S — CID 546271

IUPACtert-butyl phenylsulfanylformate
SMILESCC(C)(C)OC(=O)Sc1ccccc1
InChIInChI=1S/C11H14O2S/c1-11(2,3)13-10(12)14-9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyIGRMSXXOLUAPSN-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.71
Rot. Bonds1

About tert-butyl phenylsulfanylformate

tert-butyl phenylsulfanylformate (PubChem CID 546271) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is tert-butyl phenylsulfanylformate.

Molecular Properties

Compound Nametert-butyl phenylsulfanylformate
PubChem CID546271
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Nametert-butyl phenylsulfanylformate
SMILESCC(C)(C)OC(=O)Sc1ccccc1
InChIInChI=1S/C11H14O2S/c1-11(2,3)13-10(12)14-9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyIGRMSXXOLUAPSN-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl phenylsulfanylformate?
The IUPAC name of tert-butyl phenylsulfanylformate (CID 546271) is tert-butyl phenylsulfanylformate.
What is the SMILES notation for tert-butyl phenylsulfanylformate?
The canonical SMILES for tert-butyl phenylsulfanylformate is CC(C)(C)OC(=O)Sc1ccccc1.
What is the InChIKey of tert-butyl phenylsulfanylformate?
The InChIKey is IGRMSXXOLUAPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-11(2,3)13-10(12)14-9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of tert-butyl phenylsulfanylformate?
tert-butyl phenylsulfanylformate has a molecular weight of 210.30 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl phenylsulfanylformate is sourced from PubChem (CID 546271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).