3-(10,10-dimethyl-9-thia-2-azaspiro[5.5]undecan-2-yl)propanenitrile

C14H24N2S — CID 13285221

IUPAC3-(10,10-dimethyl-9-thia-2-azaspiro[5.5]undecan-2-yl)propanenitrile
SMILESCC1(C)CC2(CCCN(CCC#N)C2)CCS1
InChIInChI=1S/C14H24N2S/c1-13(2)11-14(6-10-17-13)5-3-8-16(12-14)9-4-7-15/h3-6,8-12H2,1-2H3
InChIKeyUQRNFBCVDQIZTG-UHFFFAOYSA-N
MW252.43 g/mol
LogP3.29
Rot. Bonds2

About 3-(10,10-dimethyl-9-thia-2-azaspiro[5.5]undecan-2-yl)propanenitrile

3-(10,10-dimethyl-9-thia-2-azaspiro[5.5]undecan-2-yl)propanenitrile (PubChem CID 13285221) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 3-(10,10-dimethyl-9-thia-2-azaspiro[5.5]undecan-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(10,10-dimethyl-9-thia-2-azaspiro[5.5]undecan-2-yl)propanenitrile
PubChem CID13285221
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name3-(10,10-dimethyl-9-thia-2-azaspiro[5.5]undecan-2-yl)propanenitrile
SMILESCC1(C)CC2(CCCN(CCC#N)C2)CCS1
InChIInChI=1S/C14H24N2S/c1-13(2)11-14(6-10-17-13)5-3-8-16(12-14)9-4-7-15/h3-6,8-12H2,1-2H3
InChIKeyUQRNFBCVDQIZTG-UHFFFAOYSA-N
XLogP3.29
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(10,10-dimethyl-9-thia-2-azaspiro[5.5]undecan-2-yl)propanenitrile?
The IUPAC name of 3-(10,10-dimethyl-9-thia-2-azaspiro[5.5]undecan-2-yl)propanenitrile (CID 13285221) is 3-(10,10-dimethyl-9-thia-2-azaspiro[5.5]undecan-2-yl)propanenitrile.
What is the SMILES notation for 3-(10,10-dimethyl-9-thia-2-azaspiro[5.5]undecan-2-yl)propanenitrile?
The canonical SMILES for 3-(10,10-dimethyl-9-thia-2-azaspiro[5.5]undecan-2-yl)propanenitrile is CC1(C)CC2(CCCN(CCC#N)C2)CCS1.
What is the InChIKey of 3-(10,10-dimethyl-9-thia-2-azaspiro[5.5]undecan-2-yl)propanenitrile?
The InChIKey is UQRNFBCVDQIZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-13(2)11-14(6-10-17-13)5-3-8-16(12-14)9-4-7-15/h3-6,8-12H2,1-2H3.
What are the key properties of 3-(10,10-dimethyl-9-thia-2-azaspiro[5.5]undecan-2-yl)propanenitrile?
3-(10,10-dimethyl-9-thia-2-azaspiro[5.5]undecan-2-yl)propanenitrile has a molecular weight of 252.43 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10,10-dimethyl-9-thia-2-azaspiro[5.5]undecan-2-yl)propanenitrile is sourced from PubChem (CID 13285221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).