2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-amine

C12H23NOS — CID 79912641

IUPAC2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-amine
SMILESCCC(C)(N)C1CCOC2(CCSC2)C1
InChIInChI=1S/C12H23NOS/c1-3-11(2,13)10-4-6-14-12(8-10)5-7-15-9-12/h10H,3-9,13H2,1-2H3
InChIKeyYQLANFMCZRQAKA-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.42
Rot. Bonds2

About 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-amine

2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-amine (PubChem CID 79912641) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-amine.

Molecular Properties

Compound Name2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-amine
PubChem CID79912641
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-amine
SMILESCCC(C)(N)C1CCOC2(CCSC2)C1
InChIInChI=1S/C12H23NOS/c1-3-11(2,13)10-4-6-14-12(8-10)5-7-15-9-12/h10H,3-9,13H2,1-2H3
InChIKeyYQLANFMCZRQAKA-UHFFFAOYSA-N
XLogP2.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-amine?
The IUPAC name of 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-amine (CID 79912641) is 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-amine.
What is the SMILES notation for 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-amine?
The canonical SMILES for 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-amine is CCC(C)(N)C1CCOC2(CCSC2)C1.
What is the InChIKey of 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-amine?
The InChIKey is YQLANFMCZRQAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-3-11(2,13)10-4-6-14-12(8-10)5-7-15-9-12/h10H,3-9,13H2,1-2H3.
What are the key properties of 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-amine?
2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-amine has a molecular weight of 229.39 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-amine is sourced from PubChem (CID 79912641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).