(3-fluoro-3-methylbutyl) thiocyanate

C6H10FNS — CID 87159333

IUPAC(3-fluoro-3-methylbutyl) thiocyanate
SMILESCC(C)(F)CCSC#N
InChIInChI=1S/C6H10FNS/c1-6(2,7)3-4-9-5-8/h3-4H2,1-2H3
InChIKeyADXISGOLKGJVOL-UHFFFAOYSA-N
MW147.22 g/mol
LogP2.34
Rot. Bonds3

About (3-fluoro-3-methylbutyl) thiocyanate

(3-fluoro-3-methylbutyl) thiocyanate (PubChem CID 87159333) has the molecular formula C6H10FNS and a molecular weight of 147.22 g/mol. Its IUPAC name is (3-fluoro-3-methylbutyl) thiocyanate.

Molecular Properties

Compound Name(3-fluoro-3-methylbutyl) thiocyanate
PubChem CID87159333
Molecular FormulaC6H10FNS
Molecular Weight147.22 g/mol
Exact Mass147.05
IUPAC Name(3-fluoro-3-methylbutyl) thiocyanate
SMILESCC(C)(F)CCSC#N
InChIInChI=1S/C6H10FNS/c1-6(2,7)3-4-9-5-8/h3-4H2,1-2H3
InChIKeyADXISGOLKGJVOL-UHFFFAOYSA-N
XLogP2.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.34
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

4-Fluorobutyl thiocyanate
CID 67705
(4-Fluoro-4-methylpentyl) thiocyanate
CID 87159393
[2-Fluorobutyl(dimethyl)-lambda4-sulfanyl]formonitrile
CID 134534985
(3S)-2-fluoro-2-methyl-3-methylsulfanylbutane
CID 135220072
Butyl thiocyanate;1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane
CID 157158697
Thiocyanic acid, 3-methylbutyl ester
CID 13794759
2-Fluorobutyl thiocyanate
CID 13840425
2-(2-Fluoro-2-methylpropyl)sulfanylacetonitrile
CID 84649172
2-(3-Fluoro-3-methylbutyl)sulfanylacetonitrile
CID 84651279
3-Methylbutan-2-yl thiocyanate
CID 71364613

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-3-methylbutyl) thiocyanate?
The IUPAC name of (3-fluoro-3-methylbutyl) thiocyanate (CID 87159333) is (3-fluoro-3-methylbutyl) thiocyanate.
What is the SMILES notation for (3-fluoro-3-methylbutyl) thiocyanate?
The canonical SMILES for (3-fluoro-3-methylbutyl) thiocyanate is CC(C)(F)CCSC#N.
What is the InChIKey of (3-fluoro-3-methylbutyl) thiocyanate?
The InChIKey is ADXISGOLKGJVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FNS/c1-6(2,7)3-4-9-5-8/h3-4H2,1-2H3.
What are the key properties of (3-fluoro-3-methylbutyl) thiocyanate?
(3-fluoro-3-methylbutyl) thiocyanate has a molecular weight of 147.22 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-3-methylbutyl) thiocyanate is sourced from PubChem (CID 87159333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).