propan-2-yl phenylsulfanylformate

C10H12O2S — CID 101134387

IUPACpropan-2-yl phenylsulfanylformate
SMILESCC(C)OC(=O)Sc1ccccc1
InChIInChI=1S/C10H12O2S/c1-8(2)12-10(11)13-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyRNVBSSCFWFJDAR-UHFFFAOYSA-N
MW196.27 g/mol
LogP3.32
Rot. Bonds2

About propan-2-yl phenylsulfanylformate

propan-2-yl phenylsulfanylformate (PubChem CID 101134387) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is propan-2-yl phenylsulfanylformate.

Molecular Properties

Compound Namepropan-2-yl phenylsulfanylformate
PubChem CID101134387
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Namepropan-2-yl phenylsulfanylformate
SMILESCC(C)OC(=O)Sc1ccccc1
InChIInChI=1S/C10H12O2S/c1-8(2)12-10(11)13-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyRNVBSSCFWFJDAR-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 53.32
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 propan-2-yl phenylsulfanylformate?
The IUPAC name of propan-2-yl phenylsulfanylformate (CID 101134387) is propan-2-yl phenylsulfanylformate.
What is the SMILES notation for propan-2-yl phenylsulfanylformate?
The canonical SMILES for propan-2-yl phenylsulfanylformate is CC(C)OC(=O)Sc1ccccc1.
What is the InChIKey of propan-2-yl phenylsulfanylformate?
The InChIKey is RNVBSSCFWFJDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-8(2)12-10(11)13-9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of propan-2-yl phenylsulfanylformate?
propan-2-yl phenylsulfanylformate has a molecular weight of 196.27 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl phenylsulfanylformate is sourced from PubChem (CID 101134387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).