4-(2-tert-butylphenoxy)butyl thiocyanate

C15H21NOS — CID 2232610

IUPAC4-(2-tert-butylphenoxy)butyl thiocyanate
SMILESCC(C)(C)c1ccccc1OCCCCSC#N
InChIInChI=1S/C15H21NOS/c1-15(2,3)13-8-4-5-9-14(13)17-10-6-7-11-18-12-16/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyIVLJPZRIGRFHKI-UHFFFAOYSA-N
MW263.41 g/mol
LogP4.36
Rot. Bonds6

About 4-(2-tert-butylphenoxy)butyl thiocyanate

4-(2-tert-butylphenoxy)butyl thiocyanate (PubChem CID 2232610) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 4-(2-tert-butylphenoxy)butyl thiocyanate.

Molecular Properties

Compound Name4-(2-tert-butylphenoxy)butyl thiocyanate
PubChem CID2232610
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name4-(2-tert-butylphenoxy)butyl thiocyanate
SMILESCC(C)(C)c1ccccc1OCCCCSC#N
InChIInChI=1S/C15H21NOS/c1-15(2,3)13-8-4-5-9-14(13)17-10-6-7-11-18-12-16/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyIVLJPZRIGRFHKI-UHFFFAOYSA-N
XLogP4.36
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 54.36
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 4-(2-tert-butylphenoxy)butyl thiocyanate?
The IUPAC name of 4-(2-tert-butylphenoxy)butyl thiocyanate (CID 2232610) is 4-(2-tert-butylphenoxy)butyl thiocyanate.
What is the SMILES notation for 4-(2-tert-butylphenoxy)butyl thiocyanate?
The canonical SMILES for 4-(2-tert-butylphenoxy)butyl thiocyanate is CC(C)(C)c1ccccc1OCCCCSC#N.
What is the InChIKey of 4-(2-tert-butylphenoxy)butyl thiocyanate?
The InChIKey is IVLJPZRIGRFHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-15(2,3)13-8-4-5-9-14(13)17-10-6-7-11-18-12-16/h4-5,8-9H,6-7,10-11H2,1-3H3.
What are the key properties of 4-(2-tert-butylphenoxy)butyl thiocyanate?
4-(2-tert-butylphenoxy)butyl thiocyanate has a molecular weight of 263.41 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylphenoxy)butyl thiocyanate is sourced from PubChem (CID 2232610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).