3-methylsulfanyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine

C14H27NOS — CID 102897314

IUPAC3-methylsulfanyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine
SMILESCSCCCNCC1CCC2(CCCCC2)O1
InChIInChI=1S/C14H27NOS/c1-17-11-5-10-15-12-13-6-9-14(16-13)7-3-2-4-8-14/h13,15H,2-12H2,1H3
InChIKeyAKIINPJTAKFJQZ-UHFFFAOYSA-N
MW257.44 g/mol
LogP3.21
Rot. Bonds6

About 3-methylsulfanyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine

3-methylsulfanyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine (PubChem CID 102897314) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine
PubChem CID102897314
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC Name3-methylsulfanyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine
SMILESCSCCCNCC1CCC2(CCCCC2)O1
InChIInChI=1S/C14H27NOS/c1-17-11-5-10-15-12-13-6-9-14(16-13)7-3-2-4-8-14/h13,15H,2-12H2,1H3
InChIKeyAKIINPJTAKFJQZ-UHFFFAOYSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine
CID 102896610
N'-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethane-1,2-diamine
CID 102897171
2-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)ethanamine
CID 102896547
2-cyclopropyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)ethanamine
CID 102897426
2-bromo-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 102900965
2-[3-(1-oxaspiro[4.5]decan-2-ylmethylamino)propoxy]ethanol
CID 106309924
1-(1-oxaspiro[4.4]nonan-2-yl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]methanamine
CID 102897479
2-cyclobutyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 102897828
N-cyclopropyl-4-(1-oxaspiro[4.5]decan-2-ylmethylamino)butanamide
CID 102897486
2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine
CID 102900792
2-(2-methylpropoxy)-N-(1-oxaspiro[4.5]decan-2-ylmethyl)ethanamine
CID 102897891
N-methyl-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896520

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine (CID 102897314) is 3-methylsulfanyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine is CSCCCNCC1CCC2(CCCCC2)O1.
What is the InChIKey of 3-methylsulfanyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine?
The InChIKey is AKIINPJTAKFJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS/c1-17-11-5-10-15-12-13-6-9-14(16-13)7-3-2-4-8-14/h13,15H,2-12H2,1H3.
What are the key properties of 3-methylsulfanyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine?
3-methylsulfanyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine has a molecular weight of 257.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 102897314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).