1,3-dioxolan-2-ylmethyl thiocyanate

C5H7NO2S — CID 11480518

IUPAC1,3-dioxolan-2-ylmethyl thiocyanate
SMILESN#CSCC1OCCO1
InChIInChI=1S/C5H7NO2S/c6-4-9-3-5-7-1-2-8-5/h5H,1-3H2
InChIKeyWJZZBCTWNJNBTG-UHFFFAOYSA-N
MW145.18 g/mol
LogP0.57
Rot. Bonds2

About 1,3-dioxolan-2-ylmethyl thiocyanate

1,3-dioxolan-2-ylmethyl thiocyanate (PubChem CID 11480518) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is 1,3-dioxolan-2-ylmethyl thiocyanate.

Molecular Properties

Compound Name1,3-dioxolan-2-ylmethyl thiocyanate
PubChem CID11480518
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name1,3-dioxolan-2-ylmethyl thiocyanate
SMILESN#CSCC1OCCO1
InChIInChI=1S/C5H7NO2S/c6-4-9-3-5-7-1-2-8-5/h5H,1-3H2
InChIKeyWJZZBCTWNJNBTG-UHFFFAOYSA-N
XLogP0.57
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Methylsulfanylmethyl)-1,3-dioxolane
CID 20662577
1,3-Dioxolan-2-yl thiocyanate
CID 57101223
2-[2-(1,3-Dioxolan-2-yl)ethylsulfanyl]acetonitrile
CID 58478657
2-(1,3-Dioxolan-2-ylmethylsulfanyl)acetonitrile
CID 67425847

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolan-2-ylmethyl thiocyanate?
The IUPAC name of 1,3-dioxolan-2-ylmethyl thiocyanate (CID 11480518) is 1,3-dioxolan-2-ylmethyl thiocyanate.
What is the SMILES notation for 1,3-dioxolan-2-ylmethyl thiocyanate?
The canonical SMILES for 1,3-dioxolan-2-ylmethyl thiocyanate is N#CSCC1OCCO1.
What is the InChIKey of 1,3-dioxolan-2-ylmethyl thiocyanate?
The InChIKey is WJZZBCTWNJNBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c6-4-9-3-5-7-1-2-8-5/h5H,1-3H2.
What are the key properties of 1,3-dioxolan-2-ylmethyl thiocyanate?
1,3-dioxolan-2-ylmethyl thiocyanate has a molecular weight of 145.18 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-2-ylmethyl thiocyanate is sourced from PubChem (CID 11480518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).