3-(4-propylphenyl)butyl thiocyanate

C14H19NS — CID 112717122

IUPAC3-(4-propylphenyl)butyl thiocyanate
SMILESCCCc1ccc(C(C)CCSC#N)cc1
InChIInChI=1S/C14H19NS/c1-3-4-13-5-7-14(8-6-13)12(2)9-10-16-11-15/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyUHJUFIXUAZSQJD-UHFFFAOYSA-N
MW233.38 g/mol
LogP4.35
Rot. Bonds6

About 3-(4-propylphenyl)butyl thiocyanate

3-(4-propylphenyl)butyl thiocyanate (PubChem CID 112717122) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is 3-(4-propylphenyl)butyl thiocyanate.

Molecular Properties

Compound Name3-(4-propylphenyl)butyl thiocyanate
PubChem CID112717122
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC Name3-(4-propylphenyl)butyl thiocyanate
SMILESCCCc1ccc(C(C)CCSC#N)cc1
InChIInChI=1S/C14H19NS/c1-3-4-13-5-7-14(8-6-13)12(2)9-10-16-11-15/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyUHJUFIXUAZSQJD-UHFFFAOYSA-N
XLogP4.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-(4-fluorophenyl)butyl thiocyanate
CID 112718460
3-(4-nitrophenyl)butyl thiocyanate
CID 112717782
3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate
CID 112717744
3-(4-phenoxyphenyl)butyl thiocyanate
CID 112719261
3-(3,4-diethoxyphenyl)butyl thiocyanate
CID 112717384
3-(2,5-diethylphenyl)butyl thiocyanate
CID 112717069
2-(4-ethylphenyl)ethyl thiocyanate
CID 143396428
3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate
CID 112717036
2-amino-2-(4-propylphenyl)acetonitrile
CID 90203158
1,2-bis(4-propylphenyl)ethane-1,2-dithiol
CID 101102622
1-(1-phenylpropan-2-yl)-4-propylbenzene
CID 57021691
(1S)-1-(4-propylphenyl)ethanamine
CID 7047688

Frequently Asked Questions

What is the IUPAC name of 3-(4-propylphenyl)butyl thiocyanate?
The IUPAC name of 3-(4-propylphenyl)butyl thiocyanate (CID 112717122) is 3-(4-propylphenyl)butyl thiocyanate.
What is the SMILES notation for 3-(4-propylphenyl)butyl thiocyanate?
The canonical SMILES for 3-(4-propylphenyl)butyl thiocyanate is CCCc1ccc(C(C)CCSC#N)cc1.
What is the InChIKey of 3-(4-propylphenyl)butyl thiocyanate?
The InChIKey is UHJUFIXUAZSQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS/c1-3-4-13-5-7-14(8-6-13)12(2)9-10-16-11-15/h5-8,12H,3-4,9-10H2,1-2H3.
What are the key properties of 3-(4-propylphenyl)butyl thiocyanate?
3-(4-propylphenyl)butyl thiocyanate has a molecular weight of 233.38 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propylphenyl)butyl thiocyanate is sourced from PubChem (CID 112717122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).