N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1-oxothian-4-amine

C14H25NO2S — CID 102897832

IUPACN-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1-oxothian-4-amine
SMILESO=S1CCC(NCC2CCC3(CCCC3)O2)CC1
InChIInChI=1S/C14H25NO2S/c16-18-9-4-12(5-10-18)15-11-13-3-8-14(17-13)6-1-2-7-14/h12-13,15H,1-11H2
InChIKeyPGTARWAOZMRLFW-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.98
Rot. Bonds3

About N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1-oxothian-4-amine

N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1-oxothian-4-amine (PubChem CID 102897832) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1-oxothian-4-amine.

Molecular Properties

Compound NameN-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1-oxothian-4-amine
PubChem CID102897832
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC NameN-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1-oxothian-4-amine
SMILESO=S1CCC(NCC2CCC3(CCCC3)O2)CC1
InChIInChI=1S/C14H25NO2S/c16-18-9-4-12(5-10-18)15-11-13-3-8-14(17-13)6-1-2-7-14/h12-13,15H,1-11H2
InChIKeyPGTARWAOZMRLFW-UHFFFAOYSA-N
XLogP1.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1-oxothian-4-amine?
The IUPAC name of N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1-oxothian-4-amine (CID 102897832) is N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1-oxothian-4-amine.
What is the SMILES notation for N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1-oxothian-4-amine?
The canonical SMILES for N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1-oxothian-4-amine is O=S1CCC(NCC2CCC3(CCCC3)O2)CC1.
What is the InChIKey of N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1-oxothian-4-amine?
The InChIKey is PGTARWAOZMRLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c16-18-9-4-12(5-10-18)15-11-13-3-8-14(17-13)6-1-2-7-14/h12-13,15H,1-11H2.
What are the key properties of N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1-oxothian-4-amine?
N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1-oxothian-4-amine has a molecular weight of 271.43 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1-oxothian-4-amine is sourced from PubChem (CID 102897832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).