2-propylsulfanylspiro[3.3]heptane-2-carbonitrile

C11H17NS — CID 65129687

IUPAC2-propylsulfanylspiro[3.3]heptane-2-carbonitrile
SMILESCCCSC1(C#N)CC2(CCC2)C1
InChIInChI=1S/C11H17NS/c1-2-6-13-11(9-12)7-10(8-11)4-3-5-10/h2-8H2,1H3
InChIKeyHXRQPIPQAXAOSJ-UHFFFAOYSA-N
MW195.33 g/mol
LogP3.36
Rot. Bonds3

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

2-propylsulfanylspiro[3.3]heptane-2-carbonitrile (PubChem CID 65129687) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 2-propylsulfanylspiro[3.3]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-propylsulfanylspiro[3.3]heptane-2-carbonitrile
PubChem CID65129687
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name2-propylsulfanylspiro[3.3]heptane-2-carbonitrile
SMILESCCCSC1(C#N)CC2(CCC2)C1
InChIInChI=1S/C11H17NS/c1-2-6-13-11(9-12)7-10(8-11)4-3-5-10/h2-8H2,1H3
InChIKeyHXRQPIPQAXAOSJ-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanylspiro[3.3]heptane-2-carbonitrile?
The IUPAC name of 2-propylsulfanylspiro[3.3]heptane-2-carbonitrile (CID 65129687) is 2-propylsulfanylspiro[3.3]heptane-2-carbonitrile.
What is the SMILES notation for 2-propylsulfanylspiro[3.3]heptane-2-carbonitrile?
The canonical SMILES for 2-propylsulfanylspiro[3.3]heptane-2-carbonitrile is CCCSC1(C#N)CC2(CCC2)C1.
What is the InChIKey of 2-propylsulfanylspiro[3.3]heptane-2-carbonitrile?
The InChIKey is HXRQPIPQAXAOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-2-6-13-11(9-12)7-10(8-11)4-3-5-10/h2-8H2,1H3.
What are the key properties of 2-propylsulfanylspiro[3.3]heptane-2-carbonitrile?
2-propylsulfanylspiro[3.3]heptane-2-carbonitrile has a molecular weight of 195.33 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanylspiro[3.3]heptane-2-carbonitrile is sourced from PubChem (CID 65129687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).