3-thiocyanatopropyl acetate

C6H9NO2S — CID 10820856

IUPAC3-thiocyanatopropyl acetate
SMILESCC(=O)OCCCSC#N
InChIInChI=1S/C6H9NO2S/c1-6(8)9-3-2-4-10-5-7/h2-4H2,1H3
InChIKeySCVLYKODWVFHEE-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.15
Rot. Bonds4

About 3-thiocyanatopropyl acetate

3-thiocyanatopropyl acetate (PubChem CID 10820856) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 3-thiocyanatopropyl acetate.

Molecular Properties

Compound Name3-thiocyanatopropyl acetate
PubChem CID10820856
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name3-thiocyanatopropyl acetate
SMILESCC(=O)OCCCSC#N
InChIInChI=1S/C6H9NO2S/c1-6(8)9-3-2-4-10-5-7/h2-4H2,1H3
InChIKeySCVLYKODWVFHEE-UHFFFAOYSA-N
XLogP1.15
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-thiocyanatododecyl acetate
CID 129069437
9-thiocyanatononyl acetate
CID 129069422
5-thiocyanatopentyl 2-methylprop-2-enoate
CID 15153832
11-acetyloxyundecyl acetate
CID 87784419
6-thiocyanatohexyl butanoate
CID 129069436
ethyl 5-thiocyanatopentanoate
CID 86008958
10-thiocyanatodecyl prop-2-enoate
CID 15153835
methyl 5-thiocyanatopentanoate
CID 137495366
2-cyanoethyl acetate;ethane
CID 145130643
[(4S)-4-acetyloxy-4-cyanobutyl] acetate
CID 71407539
CID 87429945
CID 87429945
CID 159701402
CID 159701402

Frequently Asked Questions

What is the IUPAC name of 3-thiocyanatopropyl acetate?
The IUPAC name of 3-thiocyanatopropyl acetate (CID 10820856) is 3-thiocyanatopropyl acetate.
What is the SMILES notation for 3-thiocyanatopropyl acetate?
The canonical SMILES for 3-thiocyanatopropyl acetate is CC(=O)OCCCSC#N.
What is the InChIKey of 3-thiocyanatopropyl acetate?
The InChIKey is SCVLYKODWVFHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-6(8)9-3-2-4-10-5-7/h2-4H2,1H3.
What are the key properties of 3-thiocyanatopropyl acetate?
3-thiocyanatopropyl acetate has a molecular weight of 159.21 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiocyanatopropyl acetate is sourced from PubChem (CID 10820856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).