3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate

C14H19NO2S2 — CID 112717744

IUPAC3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate
SMILESCC(CCSC#N)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C14H19NO2S2/c1-11(2)19(16,17)14-6-4-13(5-7-14)12(3)8-9-18-10-15/h4-7,11-12H,8-9H2,1-3H3
InChIKeyRVTPQWOIMVPQTJ-UHFFFAOYSA-N
MW297.45 g/mol
LogP3.58
Rot. Bonds6

About 3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate

3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate (PubChem CID 112717744) has the molecular formula C14H19NO2S2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate.

Molecular Properties

Compound Name3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate
PubChem CID112717744
Molecular FormulaC14H19NO2S2
Molecular Weight297.45 g/mol
Exact Mass297.09
IUPAC Name3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate
SMILESCC(CCSC#N)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C14H19NO2S2/c1-11(2)19(16,17)14-6-4-13(5-7-14)12(3)8-9-18-10-15/h4-7,11-12H,8-9H2,1-3H3
InChIKeyRVTPQWOIMVPQTJ-UHFFFAOYSA-N
XLogP3.58
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitrophenyl)butyl thiocyanate
CID 112717782
3-(4-fluorophenyl)butyl thiocyanate
CID 112718460
1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene
CID 112717748
2-(4-propan-2-ylsulfonylphenyl)propan-1-amine
CID 82497202
3-(3,4-diethoxyphenyl)butyl thiocyanate
CID 112717384
3-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl thiocyanate
CID 112717036
2-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane
CID 83927122
2-(4-propan-2-ylsulfonylphenyl)acetonitrile
CID 82473214
5-(4-propan-2-ylsulfonylphenyl)hexane-2,3-diol
CID 83927137
3-(methylamino)-3-(4-propan-2-ylsulfonylphenyl)propanenitrile
CID 116955174
3-(2,5-diethylphenyl)butyl thiocyanate
CID 112717069
2-methyl-1-(4-propan-2-ylsulfonylphenyl)propan-1-amine
CID 82499664

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate?
The IUPAC name of 3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate (CID 112717744) is 3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate.
What is the SMILES notation for 3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate?
The canonical SMILES for 3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate is CC(CCSC#N)c1ccc(S(=O)(=O)C(C)C)cc1.
What is the InChIKey of 3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate?
The InChIKey is RVTPQWOIMVPQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S2/c1-11(2)19(16,17)14-6-4-13(5-7-14)12(3)8-9-18-10-15/h4-7,11-12H,8-9H2,1-3H3.
What are the key properties of 3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate?
3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate has a molecular weight of 297.45 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate is sourced from PubChem (CID 112717744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).