2-butan-2-ylsulfanylspiro[3.4]octane-2-carbonitrile

C13H21NS — CID 65136844

IUPAC2-butan-2-ylsulfanylspiro[3.4]octane-2-carbonitrile
SMILESCCC(C)SC1(C#N)CC2(CCCC2)C1
InChIInChI=1S/C13H21NS/c1-3-11(2)15-13(10-14)8-12(9-13)6-4-5-7-12/h11H,3-9H2,1-2H3
InChIKeyFHJRXYGFDDXLDT-UHFFFAOYSA-N
MW223.38 g/mol
LogP4.13
Rot. Bonds3

About 2-butan-2-ylsulfanylspiro[3.4]octane-2-carbonitrile

2-butan-2-ylsulfanylspiro[3.4]octane-2-carbonitrile (PubChem CID 65136844) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 2-butan-2-ylsulfanylspiro[3.4]octane-2-carbonitrile.

Molecular Properties

Compound Name2-butan-2-ylsulfanylspiro[3.4]octane-2-carbonitrile
PubChem CID65136844
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name2-butan-2-ylsulfanylspiro[3.4]octane-2-carbonitrile
SMILESCCC(C)SC1(C#N)CC2(CCCC2)C1
InChIInChI=1S/C13H21NS/c1-3-11(2)15-13(10-14)8-12(9-13)6-4-5-7-12/h11H,3-9H2,1-2H3
InChIKeyFHJRXYGFDDXLDT-UHFFFAOYSA-N
XLogP4.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Cyclopropylmethyl-3-propylsulfanylmethyl-cyclobutanecarbonitrile
CID 68494217
cis-(1S,3S)-3-(cyclobutylmethylsulfanyl)-1-methylcyclopentane-1-carbonitrile
CID 145017847
2-Propylsulfanylspiro[3.4]octane-2-carbonitrile
CID 65129510
3-Propyl-1-propylsulfanylcyclobutane-1-carbonitrile
CID 65129511
3,3-Diethyl-1-propylsulfanylcyclobutane-1-carbonitrile
CID 65129569
2-Propylsulfanylspiro[3.5]nonane-2-carbonitrile
CID 65129570
3,3-Dipropyl-1-propylsulfanylcyclobutane-1-carbonitrile
CID 65129623
2-Propylsulfanylspiro[3.6]decane-2-carbonitrile
CID 65129624
2-Propylsulfanylspiro[3.3]heptane-2-carbonitrile
CID 65129687
2-Ethylsulfanylspiro[3.4]octane-2-carbonitrile
CID 65130836
1-Ethylsulfanyl-3-propylcyclobutane-1-carbonitrile
CID 65130837
3,3-Diethyl-1-ethylsulfanylcyclobutane-1-carbonitrile
CID 65130893

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanylspiro[3.4]octane-2-carbonitrile?
The IUPAC name of 2-butan-2-ylsulfanylspiro[3.4]octane-2-carbonitrile (CID 65136844) is 2-butan-2-ylsulfanylspiro[3.4]octane-2-carbonitrile.
What is the SMILES notation for 2-butan-2-ylsulfanylspiro[3.4]octane-2-carbonitrile?
The canonical SMILES for 2-butan-2-ylsulfanylspiro[3.4]octane-2-carbonitrile is CCC(C)SC1(C#N)CC2(CCCC2)C1.
What is the InChIKey of 2-butan-2-ylsulfanylspiro[3.4]octane-2-carbonitrile?
The InChIKey is FHJRXYGFDDXLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-3-11(2)15-13(10-14)8-12(9-13)6-4-5-7-12/h11H,3-9H2,1-2H3.
What are the key properties of 2-butan-2-ylsulfanylspiro[3.4]octane-2-carbonitrile?
2-butan-2-ylsulfanylspiro[3.4]octane-2-carbonitrile has a molecular weight of 223.38 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanylspiro[3.4]octane-2-carbonitrile is sourced from PubChem (CID 65136844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).