3-(2-tert-butylphenoxy)propyl thiocyanate

C14H19NOS — CID 2237970

IUPAC3-(2-tert-butylphenoxy)propyl thiocyanate
SMILESCC(C)(C)c1ccccc1OCCCSC#N
InChIInChI=1S/C14H19NOS/c1-14(2,3)12-7-4-5-8-13(12)16-9-6-10-17-11-15/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeyIGVJOOYXUUHRGM-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.97
Rot. Bonds5

About 3-(2-tert-butylphenoxy)propyl thiocyanate

3-(2-tert-butylphenoxy)propyl thiocyanate (PubChem CID 2237970) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-(2-tert-butylphenoxy)propyl thiocyanate.

Molecular Properties

Compound Name3-(2-tert-butylphenoxy)propyl thiocyanate
PubChem CID2237970
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name3-(2-tert-butylphenoxy)propyl thiocyanate
SMILESCC(C)(C)c1ccccc1OCCCSC#N
InChIInChI=1S/C14H19NOS/c1-14(2,3)12-7-4-5-8-13(12)16-9-6-10-17-11-15/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeyIGVJOOYXUUHRGM-UHFFFAOYSA-N
XLogP3.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

tert-Butylanisole
CID 270626
4,4-Dimethylchroman
CID 316763
2-(Methylthiomethyl)anisole
CID 4090566
O-Tolyloxy-acetonitrile
CID 4606836
3,3-Dimethyl-2,3-dihydro-1-benzofuran
CID 11159394
1-Tert-butyl-4-[3-(isopropylthio)propoxy]benzene
CID 2304711
2-[4-(2-Methylphenoxy)phenoxy]ethyl thiocyanate
CID 10062484
2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate
CID 10859896
2-(2,4-Dimethylphenoxy)ethyl thiocyanate
CID 10889091
2-(2,3-Dimethylphenoxy)ethyl thiocyanate
CID 11020073
2-(2-Methylphenoxy)ethyl thiocyanate
CID 11790057
Isopropyl 2-isopropylphenyl ether
CID 13531071

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylphenoxy)propyl thiocyanate?
The IUPAC name of 3-(2-tert-butylphenoxy)propyl thiocyanate (CID 2237970) is 3-(2-tert-butylphenoxy)propyl thiocyanate.
What is the SMILES notation for 3-(2-tert-butylphenoxy)propyl thiocyanate?
The canonical SMILES for 3-(2-tert-butylphenoxy)propyl thiocyanate is CC(C)(C)c1ccccc1OCCCSC#N.
What is the InChIKey of 3-(2-tert-butylphenoxy)propyl thiocyanate?
The InChIKey is IGVJOOYXUUHRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-14(2,3)12-7-4-5-8-13(12)16-9-6-10-17-11-15/h4-5,7-8H,6,9-10H2,1-3H3.
What are the key properties of 3-(2-tert-butylphenoxy)propyl thiocyanate?
3-(2-tert-butylphenoxy)propyl thiocyanate has a molecular weight of 249.38 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylphenoxy)propyl thiocyanate is sourced from PubChem (CID 2237970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).