2-ethylsulfanylspiro[3.6]decane-2-carbonitrile

C13H21NS — CID 65130949

IUPAC2-ethylsulfanylspiro[3.6]decane-2-carbonitrile
SMILESCCSC1(C#N)CC2(CCCCCC2)C1
InChIInChI=1S/C13H21NS/c1-2-15-13(11-14)9-12(10-13)7-5-3-4-6-8-12/h2-10H2,1H3
InChIKeyCTULRQMYLMQWNR-UHFFFAOYSA-N
MW223.38 g/mol
LogP4.14
Rot. Bonds2

About 2-ethylsulfanylspiro[3.6]decane-2-carbonitrile

2-ethylsulfanylspiro[3.6]decane-2-carbonitrile (PubChem CID 65130949) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 2-ethylsulfanylspiro[3.6]decane-2-carbonitrile.

Molecular Properties

Compound Name2-ethylsulfanylspiro[3.6]decane-2-carbonitrile
PubChem CID65130949
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name2-ethylsulfanylspiro[3.6]decane-2-carbonitrile
SMILESCCSC1(C#N)CC2(CCCCCC2)C1
InChIInChI=1S/C13H21NS/c1-2-15-13(11-14)9-12(10-13)7-5-3-4-6-8-12/h2-10H2,1H3
InChIKeyCTULRQMYLMQWNR-UHFFFAOYSA-N
XLogP4.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylspiro[3.6]decane-2-carbonitrile?
The IUPAC name of 2-ethylsulfanylspiro[3.6]decane-2-carbonitrile (CID 65130949) is 2-ethylsulfanylspiro[3.6]decane-2-carbonitrile.
What is the SMILES notation for 2-ethylsulfanylspiro[3.6]decane-2-carbonitrile?
The canonical SMILES for 2-ethylsulfanylspiro[3.6]decane-2-carbonitrile is CCSC1(C#N)CC2(CCCCCC2)C1.
What is the InChIKey of 2-ethylsulfanylspiro[3.6]decane-2-carbonitrile?
The InChIKey is CTULRQMYLMQWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-2-15-13(11-14)9-12(10-13)7-5-3-4-6-8-12/h2-10H2,1H3.
What are the key properties of 2-ethylsulfanylspiro[3.6]decane-2-carbonitrile?
2-ethylsulfanylspiro[3.6]decane-2-carbonitrile has a molecular weight of 223.38 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylspiro[3.6]decane-2-carbonitrile is sourced from PubChem (CID 65130949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).