2-tert-butylsulfanylspiro[3.4]octane-2-carbonitrile

C13H21NS — CID 65133348

IUPAC2-tert-butylsulfanylspiro[3.4]octane-2-carbonitrile
SMILESCC(C)(C)SC1(C#N)CC2(CCCC2)C1
InChIInChI=1S/C13H21NS/c1-11(2,3)15-13(10-14)8-12(9-13)6-4-5-7-12/h4-9H2,1-3H3
InChIKeyNFEBGOQHILTSQN-UHFFFAOYSA-N
MW223.38 g/mol
LogP4.13
Rot. Bonds1

About 2-tert-butylsulfanylspiro[3.4]octane-2-carbonitrile

2-tert-butylsulfanylspiro[3.4]octane-2-carbonitrile (PubChem CID 65133348) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 2-tert-butylsulfanylspiro[3.4]octane-2-carbonitrile.

Molecular Properties

Compound Name2-tert-butylsulfanylspiro[3.4]octane-2-carbonitrile
PubChem CID65133348
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name2-tert-butylsulfanylspiro[3.4]octane-2-carbonitrile
SMILESCC(C)(C)SC1(C#N)CC2(CCCC2)C1
InChIInChI=1S/C13H21NS/c1-11(2,3)15-13(10-14)8-12(9-13)6-4-5-7-12/h4-9H2,1-3H3
InChIKeyNFEBGOQHILTSQN-UHFFFAOYSA-N
XLogP4.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanylspiro[3.4]octane-2-carbonitrile?
The IUPAC name of 2-tert-butylsulfanylspiro[3.4]octane-2-carbonitrile (CID 65133348) is 2-tert-butylsulfanylspiro[3.4]octane-2-carbonitrile.
What is the SMILES notation for 2-tert-butylsulfanylspiro[3.4]octane-2-carbonitrile?
The canonical SMILES for 2-tert-butylsulfanylspiro[3.4]octane-2-carbonitrile is CC(C)(C)SC1(C#N)CC2(CCCC2)C1.
What is the InChIKey of 2-tert-butylsulfanylspiro[3.4]octane-2-carbonitrile?
The InChIKey is NFEBGOQHILTSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-11(2,3)15-13(10-14)8-12(9-13)6-4-5-7-12/h4-9H2,1-3H3.
What are the key properties of 2-tert-butylsulfanylspiro[3.4]octane-2-carbonitrile?
2-tert-butylsulfanylspiro[3.4]octane-2-carbonitrile has a molecular weight of 223.38 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanylspiro[3.4]octane-2-carbonitrile is sourced from PubChem (CID 65133348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).