2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propan-1-amine

C13H25NOS2 — CID 79905930

IUPAC2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propan-1-amine
SMILESCC(CN)CSC1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H25NOS2/c1-11(9-14)10-17-12-2-5-15-13(8-12)3-6-16-7-4-13/h11-12H,2-10,14H2,1H3
InChIKeyFESZHMFSKJQUPB-UHFFFAOYSA-N
MW275.48 g/mol
LogP2.76
Rot. Bonds4

About 2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propan-1-amine

2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propan-1-amine (PubChem CID 79905930) has the molecular formula C13H25NOS2 and a molecular weight of 275.48 g/mol. Its IUPAC name is 2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propan-1-amine
PubChem CID79905930
Molecular FormulaC13H25NOS2
Molecular Weight275.48 g/mol
Exact Mass275.14
IUPAC Name2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propan-1-amine
SMILESCC(CN)CSC1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H25NOS2/c1-11(9-14)10-17-12-2-5-15-13(8-12)3-6-16-7-4-13/h11-12H,2-10,14H2,1H3
InChIKeyFESZHMFSKJQUPB-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)butan-1-amine
CID 79905431
2-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)propan-1-ol
CID 79902946
1-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)propan-2-amine
CID 79905784
2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)ethanamine
CID 79905629
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)propan-1-amine
CID 79905570
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propan-2-amine
CID 79906078
2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid
CID 79905395
methyl 2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)propanoate
CID 79905208
2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)propan-1-amine
CID 81202372
2-methyl-N-(1-oxa-9-thiaspiro[5.5]undecan-4-ylmethyl)propan-1-amine
CID 79914967

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propan-1-amine?
The IUPAC name of 2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propan-1-amine (CID 79905930) is 2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propan-1-amine.
What is the SMILES notation for 2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propan-1-amine?
The canonical SMILES for 2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propan-1-amine is CC(CN)CSC1CCOC2(CCSCC2)C1.
What is the InChIKey of 2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propan-1-amine?
The InChIKey is FESZHMFSKJQUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS2/c1-11(9-14)10-17-12-2-5-15-13(8-12)3-6-16-7-4-13/h11-12H,2-10,14H2,1H3.
What are the key properties of 2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propan-1-amine?
2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propan-1-amine has a molecular weight of 275.48 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propan-1-amine is sourced from PubChem (CID 79905930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).