(3-methoxy-4-propoxyphenyl)methyl thiocyanate

C12H15NO2S — CID 142224175

IUPAC(3-methoxy-4-propoxyphenyl)methyl thiocyanate
SMILESCCCOc1ccc(CSC#N)cc1OC
InChIInChI=1S/C12H15NO2S/c1-3-6-15-11-5-4-10(8-16-9-13)7-12(11)14-2/h4-5,7H,3,6,8H2,1-2H3
InChIKeyFSQUGUPDRPUHCR-UHFFFAOYSA-N
MW237.32 g/mol
LogP3.20
Rot. Bonds6

About (3-methoxy-4-propoxyphenyl)methyl thiocyanate

(3-methoxy-4-propoxyphenyl)methyl thiocyanate (PubChem CID 142224175) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is (3-methoxy-4-propoxyphenyl)methyl thiocyanate.

Molecular Properties

Compound Name(3-methoxy-4-propoxyphenyl)methyl thiocyanate
PubChem CID142224175
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name(3-methoxy-4-propoxyphenyl)methyl thiocyanate
SMILESCCCOc1ccc(CSC#N)cc1OC
InChIInChI=1S/C12H15NO2S/c1-3-6-15-11-5-4-10(8-16-9-13)7-12(11)14-2/h4-5,7H,3,6,8H2,1-2H3
InChIKeyFSQUGUPDRPUHCR-UHFFFAOYSA-N
XLogP3.20
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.20
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-(4-butoxy-3-methoxyphenyl)acetonitrile
CID 21245118
O-[(3-methoxy-4-propoxyphenyl)methyl]hydroxylamine
CID 71207187
1-(4-methoxy-3-propoxyphenyl)-N-methylmethanamine
CID 15079025
potassium;hydride;2-methoxy-4-prop-2-enyl-1-propoxybenzene
CID 175484509
N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 29225928
4-(bromomethyl)-1-butoxy-2-methoxybenzene
CID 43141728
(4-butoxy-3-methoxyphenyl)methylazanium
CID 7139463
2-[(3-methoxy-4-propoxyphenyl)methylamino]ethanol
CID 29225754
N-[(3-methoxy-4-propoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)propan-1-amine
CID 112800004
5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile
CID 103866440
2-(4-ethyl-2-methoxyphenoxy)ethanol
CID 67567470
1-[(3-methoxy-4-propoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 110932531

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-propoxyphenyl)methyl thiocyanate?
The IUPAC name of (3-methoxy-4-propoxyphenyl)methyl thiocyanate (CID 142224175) is (3-methoxy-4-propoxyphenyl)methyl thiocyanate.
What is the SMILES notation for (3-methoxy-4-propoxyphenyl)methyl thiocyanate?
The canonical SMILES for (3-methoxy-4-propoxyphenyl)methyl thiocyanate is CCCOc1ccc(CSC#N)cc1OC.
What is the InChIKey of (3-methoxy-4-propoxyphenyl)methyl thiocyanate?
The InChIKey is FSQUGUPDRPUHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-3-6-15-11-5-4-10(8-16-9-13)7-12(11)14-2/h4-5,7H,3,6,8H2,1-2H3.
What are the key properties of (3-methoxy-4-propoxyphenyl)methyl thiocyanate?
(3-methoxy-4-propoxyphenyl)methyl thiocyanate has a molecular weight of 237.32 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-propoxyphenyl)methyl thiocyanate is sourced from PubChem (CID 142224175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).