3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.4]octan-1-amine

C18H27NOS — CID 64865006

IUPAC3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.4]octan-1-amine
SMILESCCOC1CC(NCCSc2ccccc2)C12CCCC2
InChIInChI=1S/C18H27NOS/c1-2-20-17-14-16(18(17)10-6-7-11-18)19-12-13-21-15-8-4-3-5-9-15/h3-5,8-9,16-17,19H,2,6-7,10-14H2,1H3
InChIKeyOGIGDNFIKIOXAW-UHFFFAOYSA-N
MW305.49 g/mol
LogP4.11
Rot. Bonds7

About 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.4]octan-1-amine

3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.4]octan-1-amine (PubChem CID 64865006) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.4]octan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.4]octan-1-amine
PubChem CID64865006
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC Name3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.4]octan-1-amine
SMILESCCOC1CC(NCCSc2ccccc2)C12CCCC2
InChIInChI=1S/C18H27NOS/c1-2-20-17-14-16(18(17)10-6-7-11-18)19-12-13-21-15-8-4-3-5-9-15/h3-5,8-9,16-17,19H,2,6-7,10-14H2,1H3
InChIKeyOGIGDNFIKIOXAW-UHFFFAOYSA-N
XLogP4.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.4]octan-1-amine?
The IUPAC name of 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.4]octan-1-amine (CID 64865006) is 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.4]octan-1-amine.
What is the SMILES notation for 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.4]octan-1-amine?
The canonical SMILES for 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.4]octan-1-amine is CCOC1CC(NCCSc2ccccc2)C12CCCC2.
What is the InChIKey of 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.4]octan-1-amine?
The InChIKey is OGIGDNFIKIOXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-2-20-17-14-16(18(17)10-6-7-11-18)19-12-13-21-15-8-4-3-5-9-15/h3-5,8-9,16-17,19H,2,6-7,10-14H2,1H3.
What are the key properties of 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.4]octan-1-amine?
3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.4]octan-1-amine has a molecular weight of 305.49 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.4]octan-1-amine is sourced from PubChem (CID 64865006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).