2-ethylsulfanylspiro[3.3]heptane-2-carbonitrile

C10H15NS — CID 65131010

IUPAC2-ethylsulfanylspiro[3.3]heptane-2-carbonitrile
SMILESCCSC1(C#N)CC2(CCC2)C1
InChIInChI=1S/C10H15NS/c1-2-12-10(8-11)6-9(7-10)4-3-5-9/h2-7H2,1H3
InChIKeyWORYIRWVGAHBNR-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.97
Rot. Bonds2

About 2-ethylsulfanylspiro[3.3]heptane-2-carbonitrile

2-ethylsulfanylspiro[3.3]heptane-2-carbonitrile (PubChem CID 65131010) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 2-ethylsulfanylspiro[3.3]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-ethylsulfanylspiro[3.3]heptane-2-carbonitrile
PubChem CID65131010
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name2-ethylsulfanylspiro[3.3]heptane-2-carbonitrile
SMILESCCSC1(C#N)CC2(CCC2)C1
InChIInChI=1S/C10H15NS/c1-2-12-10(8-11)6-9(7-10)4-3-5-9/h2-7H2,1H3
InChIKeyWORYIRWVGAHBNR-UHFFFAOYSA-N
XLogP2.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylspiro[3.3]heptane-2-carbonitrile?
The IUPAC name of 2-ethylsulfanylspiro[3.3]heptane-2-carbonitrile (CID 65131010) is 2-ethylsulfanylspiro[3.3]heptane-2-carbonitrile.
What is the SMILES notation for 2-ethylsulfanylspiro[3.3]heptane-2-carbonitrile?
The canonical SMILES for 2-ethylsulfanylspiro[3.3]heptane-2-carbonitrile is CCSC1(C#N)CC2(CCC2)C1.
What is the InChIKey of 2-ethylsulfanylspiro[3.3]heptane-2-carbonitrile?
The InChIKey is WORYIRWVGAHBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-2-12-10(8-11)6-9(7-10)4-3-5-9/h2-7H2,1H3.
What are the key properties of 2-ethylsulfanylspiro[3.3]heptane-2-carbonitrile?
2-ethylsulfanylspiro[3.3]heptane-2-carbonitrile has a molecular weight of 181.30 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylspiro[3.3]heptane-2-carbonitrile is sourced from PubChem (CID 65131010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).