2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(propyl)amino]acetonitrile

C14H24N2OS — CID 79903096

IUPAC2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(propyl)amino]acetonitrile
SMILESCCCN(CC#N)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H24N2OS/c1-2-7-16(8-6-15)13-3-9-17-14(12-13)4-10-18-11-5-14/h13H,2-5,7-12H2,1H3
InChIKeyABCYLLXTCAEOHX-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.67
Rot. Bonds4

About 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(propyl)amino]acetonitrile

2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(propyl)amino]acetonitrile (PubChem CID 79903096) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(propyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(propyl)amino]acetonitrile
PubChem CID79903096
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(propyl)amino]acetonitrile
SMILESCCCN(CC#N)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H24N2OS/c1-2-7-16(8-6-15)13-3-9-17-14(12-13)4-10-18-11-5-14/h13H,2-5,7-12H2,1H3
InChIKeyABCYLLXTCAEOHX-UHFFFAOYSA-N
XLogP2.67
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[6-oxaspiro[4.5]decan-9-yl(propyl)amino]acetonitrile
CID 79903017
2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(propyl)amino]ethanol
CID 79919655
N'-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N'-propylpropane-1,3-diamine
CID 79904584
2-[5-oxaspiro[3.5]nonan-8-yl(propyl)amino]ethanol
CID 79919770
2-[6-oxaspiro[4.5]decan-9-yl(propyl)amino]ethanol
CID 79919654
N'-ethyl-2,2-dimethyl-N'-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propane-1,3-diamine
CID 79901501
2-[ethyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]ethanol
CID 79919525
N'-(6-oxaspiro[4.5]decan-9-yl)-N'-propylpropane-1,3-diamine
CID 79904792
ethyl 2-[ethyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]acetate
CID 79920431
3-[cyclopropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanenitrile
CID 79903016
2-[5-oxaspiro[3.5]nonan-8-yl(propyl)amino]acetic acid
CID 79894587
N'-cyclobutyl-N'-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethane-1,2-diamine
CID 102875329

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(propyl)amino]acetonitrile?
The IUPAC name of 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(propyl)amino]acetonitrile (CID 79903096) is 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(propyl)amino]acetonitrile.
What is the SMILES notation for 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(propyl)amino]acetonitrile?
The canonical SMILES for 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(propyl)amino]acetonitrile is CCCN(CC#N)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(propyl)amino]acetonitrile?
The InChIKey is ABCYLLXTCAEOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-2-7-16(8-6-15)13-3-9-17-14(12-13)4-10-18-11-5-14/h13H,2-5,7-12H2,1H3.
What are the key properties of 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(propyl)amino]acetonitrile?
2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(propyl)amino]acetonitrile has a molecular weight of 268.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(propyl)amino]acetonitrile is sourced from PubChem (CID 79903096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).