(1-propan-2-yloxy-3-thiocyanatopropan-2-yl) acetate

C9H15NO3S — CID 102044848

IUPAC(1-propan-2-yloxy-3-thiocyanatopropan-2-yl) acetate
SMILESCC(=O)OC(COC(C)C)CSC#N
InChIInChI=1S/C9H15NO3S/c1-7(2)12-4-9(5-14-6-10)13-8(3)11/h7,9H,4-5H2,1-3H3
InChIKeyYQSACWVDAAWNPV-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.56
Rot. Bonds6

About (1-propan-2-yloxy-3-thiocyanatopropan-2-yl) acetate

(1-propan-2-yloxy-3-thiocyanatopropan-2-yl) acetate (PubChem CID 102044848) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is (1-propan-2-yloxy-3-thiocyanatopropan-2-yl) acetate.

Molecular Properties

Compound Name(1-propan-2-yloxy-3-thiocyanatopropan-2-yl) acetate
PubChem CID102044848
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name(1-propan-2-yloxy-3-thiocyanatopropan-2-yl) acetate
SMILESCC(=O)OC(COC(C)C)CSC#N
InChIInChI=1S/C9H15NO3S/c1-7(2)12-4-9(5-14-6-10)13-8(3)11/h7,9H,4-5H2,1-3H3
InChIKeyYQSACWVDAAWNPV-UHFFFAOYSA-N
XLogP1.56
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-propan-2-yloxy-3-thiocyanatopropan-2-yl) acetate?
The IUPAC name of (1-propan-2-yloxy-3-thiocyanatopropan-2-yl) acetate (CID 102044848) is (1-propan-2-yloxy-3-thiocyanatopropan-2-yl) acetate.
What is the SMILES notation for (1-propan-2-yloxy-3-thiocyanatopropan-2-yl) acetate?
The canonical SMILES for (1-propan-2-yloxy-3-thiocyanatopropan-2-yl) acetate is CC(=O)OC(COC(C)C)CSC#N.
What is the InChIKey of (1-propan-2-yloxy-3-thiocyanatopropan-2-yl) acetate?
The InChIKey is YQSACWVDAAWNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-7(2)12-4-9(5-14-6-10)13-8(3)11/h7,9H,4-5H2,1-3H3.
What are the key properties of (1-propan-2-yloxy-3-thiocyanatopropan-2-yl) acetate?
(1-propan-2-yloxy-3-thiocyanatopropan-2-yl) acetate has a molecular weight of 217.29 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-yloxy-3-thiocyanatopropan-2-yl) acetate is sourced from PubChem (CID 102044848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).