3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine

C13H25NOS2 — CID 79905431

IUPAC3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine
SMILESCC(CCN)SC1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H25NOS2/c1-11(2-6-14)17-12-3-7-15-13(10-12)4-8-16-9-5-13/h11-12H,2-10,14H2,1H3
InChIKeyCLBSEOOHBOWZKP-UHFFFAOYSA-N
MW275.48 g/mol
LogP2.90
Rot. Bonds4

About 3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine

3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine (PubChem CID 79905431) has the molecular formula C13H25NOS2 and a molecular weight of 275.48 g/mol. Its IUPAC name is 3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine
PubChem CID79905431
Molecular FormulaC13H25NOS2
Molecular Weight275.48 g/mol
Exact Mass275.14
IUPAC Name3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine
SMILESCC(CCN)SC1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H25NOS2/c1-11(2-6-14)17-12-3-7-15-13(10-12)4-8-16-9-5-13/h11-12H,2-10,14H2,1H3
InChIKeyCLBSEOOHBOWZKP-UHFFFAOYSA-N
XLogP2.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propan-1-amine
CID 79905930
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)propan-1-amine
CID 79905570
2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)ethanamine
CID 79905629
1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propan-2-amine
CID 79906005
(2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid
CID 79906197
3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
CID 81014334
3-(dimethylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-ol
CID 113291179
2-ethylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 79921924
N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
CID 79914536
3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine
CID 79897829
3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)butanoic acid
CID 79904238
2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)ethanamine
CID 79893870

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine?
The IUPAC name of 3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine (CID 79905431) is 3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine.
What is the SMILES notation for 3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine?
The canonical SMILES for 3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine is CC(CCN)SC1CCOC2(CCSCC2)C1.
What is the InChIKey of 3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine?
The InChIKey is CLBSEOOHBOWZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS2/c1-11(2-6-14)17-12-3-7-15-13(10-12)4-8-16-9-5-13/h11-12H,2-10,14H2,1H3.
What are the key properties of 3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine?
3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine has a molecular weight of 275.48 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine is sourced from PubChem (CID 79905431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).