N-but-3-yn-2-yl-6-oxa-2-thiaspiro[4.5]decan-9-amine

C12H19NOS — CID 114416794

IUPACN-but-3-yn-2-yl-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESC#CC(C)NC1CCOC2(CCSC2)C1
InChIInChI=1S/C12H19NOS/c1-3-10(2)13-11-4-6-14-12(8-11)5-7-15-9-12/h1,10-11,13H,4-9H2,2H3
InChIKeyJIBXZQDAILEWJO-UHFFFAOYSA-N
MW225.36 g/mol
LogP1.65
Rot. Bonds2

About N-but-3-yn-2-yl-6-oxa-2-thiaspiro[4.5]decan-9-amine

N-but-3-yn-2-yl-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 114416794) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is N-but-3-yn-2-yl-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-but-3-yn-2-yl-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID114416794
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC NameN-but-3-yn-2-yl-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESC#CC(C)NC1CCOC2(CCSC2)C1
InChIInChI=1S/C12H19NOS/c1-3-10(2)13-11-4-6-14-12(8-11)5-7-15-9-12/h1,10-11,13H,4-9H2,2H3
InChIKeyJIBXZQDAILEWJO-UHFFFAOYSA-N
XLogP1.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-cyclohexylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81385058
N-(1-ethoxypropan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895529
3-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butanamide
CID 113349009
2-cyclopropyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)acetic acid
CID 79893976
1,1-dimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hydrazine
CID 83015202
N-[1-(furan-2-yl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895765
N-[(1S)-1-(furan-2-yl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81400625
N-(1-pyridin-2-ylethyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895334
N-(4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895208
N-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81379881
N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895880
N-(3,5-dimethylcyclohexyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79903531

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of N-but-3-yn-2-yl-6-oxa-2-thiaspiro[4.5]decan-9-amine (CID 114416794) is N-but-3-yn-2-yl-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-but-3-yn-2-yl-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for N-but-3-yn-2-yl-6-oxa-2-thiaspiro[4.5]decan-9-amine is C#CC(C)NC1CCOC2(CCSC2)C1.
What is the InChIKey of N-but-3-yn-2-yl-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is JIBXZQDAILEWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-3-10(2)13-11-4-6-14-12(8-11)5-7-15-9-12/h1,10-11,13H,4-9H2,2H3.
What are the key properties of N-but-3-yn-2-yl-6-oxa-2-thiaspiro[4.5]decan-9-amine?
N-but-3-yn-2-yl-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 225.36 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 114416794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).