2-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzonitrile

C15H17ClN2OS — CID 79898190

IUPAC2-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzonitrile
SMILESN#Cc1ccc(NC2CCOC3(CCSC3)C2)cc1Cl
InChIInChI=1S/C15H17ClN2OS/c16-14-7-12(2-1-11(14)9-17)18-13-3-5-19-15(8-13)4-6-20-10-15/h1-2,7,13,18H,3-6,8,10H2
InChIKeyLIQJMMRVBGAYBI-UHFFFAOYSA-N
MW308.83 g/mol
LogP3.68
Rot. Bonds2

About 2-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzonitrile

2-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzonitrile (PubChem CID 79898190) has the molecular formula C15H17ClN2OS and a molecular weight of 308.83 g/mol. Its IUPAC name is 2-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzonitrile
PubChem CID79898190
Molecular FormulaC15H17ClN2OS
Molecular Weight308.83 g/mol
Exact Mass308.08
IUPAC Name2-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzonitrile
SMILESN#Cc1ccc(NC2CCOC3(CCSC3)C2)cc1Cl
InChIInChI=1S/C15H17ClN2OS/c16-14-7-12(2-1-11(14)9-17)18-13-3-5-19-15(8-13)4-6-20-10-15/h1-2,7,13,18H,3-6,8,10H2
InChIKeyLIQJMMRVBGAYBI-UHFFFAOYSA-N
XLogP3.68
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile
CID 124603955
N-(4-chloro-3-methoxyphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 107621556
N-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897657
N-(4-bromophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897787
2-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridine-3-carbonitrile
CID 97235146
4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzamide
CID 79897402
N-(4-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897869
N-(3-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897455
6-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)quinoline-3-carbonitrile
CID 127602951
N-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79902139
2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile
CID 80692757
4-chloro-2-(5-oxaspiro[3.5]nonan-8-ylamino)benzonitrile
CID 79903296

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzonitrile?
The IUPAC name of 2-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzonitrile (CID 79898190) is 2-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzonitrile?
The canonical SMILES for 2-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzonitrile is N#Cc1ccc(NC2CCOC3(CCSC3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzonitrile?
The InChIKey is LIQJMMRVBGAYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2OS/c16-14-7-12(2-1-11(14)9-17)18-13-3-5-19-15(8-13)4-6-20-10-15/h1-2,7,13,18H,3-6,8,10H2.
What are the key properties of 2-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzonitrile?
2-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzonitrile has a molecular weight of 308.83 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzonitrile is sourced from PubChem (CID 79898190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).