(1-propan-2-yloxy-3-sulfanylpropan-2-yl) formate

C7H14O3S — CID 89321653

IUPAC(1-propan-2-yloxy-3-sulfanylpropan-2-yl) formate
SMILESCC(C)OCC(CS)OC=O
InChIInChI=1S/C7H14O3S/c1-6(2)9-3-7(4-11)10-5-8/h5-7,11H,3-4H2,1-2H3
InChIKeyOKYMAZGUPSQERF-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.88
Rot. Bonds6

About (1-propan-2-yloxy-3-sulfanylpropan-2-yl) formate

(1-propan-2-yloxy-3-sulfanylpropan-2-yl) formate (PubChem CID 89321653) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is (1-propan-2-yloxy-3-sulfanylpropan-2-yl) formate.

Molecular Properties

Compound Name(1-propan-2-yloxy-3-sulfanylpropan-2-yl) formate
PubChem CID89321653
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name(1-propan-2-yloxy-3-sulfanylpropan-2-yl) formate
SMILESCC(C)OCC(CS)OC=O
InChIInChI=1S/C7H14O3S/c1-6(2)9-3-7(4-11)10-5-8/h5-7,11H,3-4H2,1-2H3
InChIKeyOKYMAZGUPSQERF-UHFFFAOYSA-N
XLogP0.88
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-propan-2-yloxy-3-sulfanylpropan-2-yl) formate?
The IUPAC name of (1-propan-2-yloxy-3-sulfanylpropan-2-yl) formate (CID 89321653) is (1-propan-2-yloxy-3-sulfanylpropan-2-yl) formate.
What is the SMILES notation for (1-propan-2-yloxy-3-sulfanylpropan-2-yl) formate?
The canonical SMILES for (1-propan-2-yloxy-3-sulfanylpropan-2-yl) formate is CC(C)OCC(CS)OC=O.
What is the InChIKey of (1-propan-2-yloxy-3-sulfanylpropan-2-yl) formate?
The InChIKey is OKYMAZGUPSQERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-6(2)9-3-7(4-11)10-5-8/h5-7,11H,3-4H2,1-2H3.
What are the key properties of (1-propan-2-yloxy-3-sulfanylpropan-2-yl) formate?
(1-propan-2-yloxy-3-sulfanylpropan-2-yl) formate has a molecular weight of 178.25 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-yloxy-3-sulfanylpropan-2-yl) formate is sourced from PubChem (CID 89321653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).