3-ethoxy-N-(thian-4-ylmethyl)spiro[3.3]heptan-1-amine

C15H27NOS — CID 115905767

IUPAC3-ethoxy-N-(thian-4-ylmethyl)spiro[3.3]heptan-1-amine
SMILESCCOC1CC(NCC2CCSCC2)C12CCC2
InChIInChI=1S/C15H27NOS/c1-2-17-14-10-13(15(14)6-3-7-15)16-11-12-4-8-18-9-5-12/h12-14,16H,2-11H2,1H3
InChIKeyJWFDAPXRKXEDHU-UHFFFAOYSA-N
MW269.45 g/mol
LogP3.07
Rot. Bonds5

About 3-ethoxy-N-(thian-4-ylmethyl)spiro[3.3]heptan-1-amine

3-ethoxy-N-(thian-4-ylmethyl)spiro[3.3]heptan-1-amine (PubChem CID 115905767) has the molecular formula C15H27NOS and a molecular weight of 269.45 g/mol. Its IUPAC name is 3-ethoxy-N-(thian-4-ylmethyl)spiro[3.3]heptan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-(thian-4-ylmethyl)spiro[3.3]heptan-1-amine
PubChem CID115905767
Molecular FormulaC15H27NOS
Molecular Weight269.45 g/mol
Exact Mass269.18
IUPAC Name3-ethoxy-N-(thian-4-ylmethyl)spiro[3.3]heptan-1-amine
SMILESCCOC1CC(NCC2CCSCC2)C12CCC2
InChIInChI=1S/C15H27NOS/c1-2-17-14-10-13(15(14)6-3-7-15)16-11-12-4-8-18-9-5-12/h12-14,16H,2-11H2,1H3
InChIKeyJWFDAPXRKXEDHU-UHFFFAOYSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethoxy-N-[(4-methylcyclohexyl)methyl]spiro[3.5]nonan-1-amine
CID 65169715
3-ethoxy-N-pentylspiro[3.3]heptan-1-amine
CID 65295029
3-ethoxy-N-[(1-methylcyclopentyl)methyl]spiro[3.4]octan-1-amine
CID 64864056
(1S,3R)-3-ethoxy-N-methylspiro[3.4]octan-1-amine
CID 95241163
N-[(1-cyclopropylcyclopropyl)methyl]-3-ethoxyspiro[3.4]octan-1-amine
CID 103922024
3-ethoxy-N-(2-methylcyclopropyl)spiro[3.3]heptan-1-amine
CID 65294430
3-ethoxy-N-(2,2,2-trifluoroethyl)spiro[3.5]nonan-1-amine
CID 65170650
6-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]hexan-1-ol
CID 113352285
N-(2-cyclopentyloxyethyl)-3-ethoxyspiro[3.4]octan-1-amine
CID 64864059
2-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-N,N-dimethylacetamide
CID 65295630
N-(3-cyclohexyloxypropyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 65295628
(1R,3S)-3-ethoxy-N-methylspiro[3.4]octan-1-amine;hydrochloride
CID 155906111

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-(thian-4-ylmethyl)spiro[3.3]heptan-1-amine?
The IUPAC name of 3-ethoxy-N-(thian-4-ylmethyl)spiro[3.3]heptan-1-amine (CID 115905767) is 3-ethoxy-N-(thian-4-ylmethyl)spiro[3.3]heptan-1-amine.
What is the SMILES notation for 3-ethoxy-N-(thian-4-ylmethyl)spiro[3.3]heptan-1-amine?
The canonical SMILES for 3-ethoxy-N-(thian-4-ylmethyl)spiro[3.3]heptan-1-amine is CCOC1CC(NCC2CCSCC2)C12CCC2.
What is the InChIKey of 3-ethoxy-N-(thian-4-ylmethyl)spiro[3.3]heptan-1-amine?
The InChIKey is JWFDAPXRKXEDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NOS/c1-2-17-14-10-13(15(14)6-3-7-15)16-11-12-4-8-18-9-5-12/h12-14,16H,2-11H2,1H3.
What are the key properties of 3-ethoxy-N-(thian-4-ylmethyl)spiro[3.3]heptan-1-amine?
3-ethoxy-N-(thian-4-ylmethyl)spiro[3.3]heptan-1-amine has a molecular weight of 269.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-(thian-4-ylmethyl)spiro[3.3]heptan-1-amine is sourced from PubChem (CID 115905767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).