3-(4-oxo-8-propylchromen-7-yl)oxypropyl thiocyanate

C16H17NO3S — CID 15318315

IUPAC3-(4-oxo-8-propylchromen-7-yl)oxypropyl thiocyanate
SMILESCCCc1c(OCCCSC#N)ccc2c(=O)ccoc12
InChIInChI=1S/C16H17NO3S/c1-2-4-13-15(19-8-3-10-21-11-17)6-5-12-14(18)7-9-20-16(12)13/h5-7,9H,2-4,8,10H2,1H3
InChIKeyPNEOJIUAGXRCAW-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.73
Rot. Bonds7

About 3-(4-oxo-8-propylchromen-7-yl)oxypropyl thiocyanate

3-(4-oxo-8-propylchromen-7-yl)oxypropyl thiocyanate (PubChem CID 15318315) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-(4-oxo-8-propylchromen-7-yl)oxypropyl thiocyanate.

Molecular Properties

Compound Name3-(4-oxo-8-propylchromen-7-yl)oxypropyl thiocyanate
PubChem CID15318315
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name3-(4-oxo-8-propylchromen-7-yl)oxypropyl thiocyanate
SMILESCCCc1c(OCCCSC#N)ccc2c(=O)ccoc12
InChIInChI=1S/C16H17NO3S/c1-2-4-13-15(19-8-3-10-21-11-17)6-5-12-14(18)7-9-20-16(12)13/h5-7,9H,2-4,8,10H2,1H3
InChIKeyPNEOJIUAGXRCAW-UHFFFAOYSA-N
XLogP3.73
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-8-propylchromen-7-yl)oxypropyl thiocyanate?
The IUPAC name of 3-(4-oxo-8-propylchromen-7-yl)oxypropyl thiocyanate (CID 15318315) is 3-(4-oxo-8-propylchromen-7-yl)oxypropyl thiocyanate.
What is the SMILES notation for 3-(4-oxo-8-propylchromen-7-yl)oxypropyl thiocyanate?
The canonical SMILES for 3-(4-oxo-8-propylchromen-7-yl)oxypropyl thiocyanate is CCCc1c(OCCCSC#N)ccc2c(=O)ccoc12.
What is the InChIKey of 3-(4-oxo-8-propylchromen-7-yl)oxypropyl thiocyanate?
The InChIKey is PNEOJIUAGXRCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-2-4-13-15(19-8-3-10-21-11-17)6-5-12-14(18)7-9-20-16(12)13/h5-7,9H,2-4,8,10H2,1H3.
What are the key properties of 3-(4-oxo-8-propylchromen-7-yl)oxypropyl thiocyanate?
3-(4-oxo-8-propylchromen-7-yl)oxypropyl thiocyanate has a molecular weight of 303.38 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-8-propylchromen-7-yl)oxypropyl thiocyanate is sourced from PubChem (CID 15318315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).