5-butan-2-ylsulfanylspiro[2.3]hexane-5-carbonitrile

C11H17NS — CID 65137112

IUPAC5-butan-2-ylsulfanylspiro[2.3]hexane-5-carbonitrile
SMILESCCC(C)SC1(C#N)CC2(CC2)C1
InChIInChI=1S/C11H17NS/c1-3-9(2)13-11(8-12)6-10(7-11)4-5-10/h9H,3-7H2,1-2H3
InChIKeyFVBLMYYNUAVKEE-UHFFFAOYSA-N
MW195.33 g/mol
LogP3.35
Rot. Bonds3

About 5-butan-2-ylsulfanylspiro[2.3]hexane-5-carbonitrile

5-butan-2-ylsulfanylspiro[2.3]hexane-5-carbonitrile (PubChem CID 65137112) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 5-butan-2-ylsulfanylspiro[2.3]hexane-5-carbonitrile.

Molecular Properties

Compound Name5-butan-2-ylsulfanylspiro[2.3]hexane-5-carbonitrile
PubChem CID65137112
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name5-butan-2-ylsulfanylspiro[2.3]hexane-5-carbonitrile
SMILESCCC(C)SC1(C#N)CC2(CC2)C1
InChIInChI=1S/C11H17NS/c1-3-9(2)13-11(8-12)6-10(7-11)4-5-10/h9H,3-7H2,1-2H3
InChIKeyFVBLMYYNUAVKEE-UHFFFAOYSA-N
XLogP3.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-ylsulfanylspiro[2.3]hexane-5-carbonitrile?
The IUPAC name of 5-butan-2-ylsulfanylspiro[2.3]hexane-5-carbonitrile (CID 65137112) is 5-butan-2-ylsulfanylspiro[2.3]hexane-5-carbonitrile.
What is the SMILES notation for 5-butan-2-ylsulfanylspiro[2.3]hexane-5-carbonitrile?
The canonical SMILES for 5-butan-2-ylsulfanylspiro[2.3]hexane-5-carbonitrile is CCC(C)SC1(C#N)CC2(CC2)C1.
What is the InChIKey of 5-butan-2-ylsulfanylspiro[2.3]hexane-5-carbonitrile?
The InChIKey is FVBLMYYNUAVKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-3-9(2)13-11(8-12)6-10(7-11)4-5-10/h9H,3-7H2,1-2H3.
What are the key properties of 5-butan-2-ylsulfanylspiro[2.3]hexane-5-carbonitrile?
5-butan-2-ylsulfanylspiro[2.3]hexane-5-carbonitrile has a molecular weight of 195.33 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylsulfanylspiro[2.3]hexane-5-carbonitrile is sourced from PubChem (CID 65137112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).