7,7-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine

C16H23NOS — CID 64864488

IUPAC7,7-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCCSc2ccccc2)C2CCOC21
InChIInChI=1S/C16H23NOS/c1-16(2)14(13-8-10-18-15(13)16)17-9-11-19-12-6-4-3-5-7-12/h3-7,13-15,17H,8-11H2,1-2H3
InChIKeySQBVJTIASIKYIO-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.18
Rot. Bonds5

About 7,7-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64864488) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 7,7-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64864488
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name7,7-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCCSc2ccccc2)C2CCOC21
InChIInChI=1S/C16H23NOS/c1-16(2)14(13-8-10-18-15(13)16)17-9-11-19-12-6-4-3-5-7-12/h3-7,13-15,17H,8-11H2,1-2H3
InChIKeySQBVJTIASIKYIO-UHFFFAOYSA-N
XLogP3.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.18
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 7,7-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64864488) is 7,7-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(NCCSc2ccccc2)C2CCOC21.
What is the InChIKey of 7,7-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is SQBVJTIASIKYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-16(2)14(13-8-10-18-15(13)16)17-9-11-19-12-6-4-3-5-7-12/h3-7,13-15,17H,8-11H2,1-2H3.
What are the key properties of 7,7-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 277.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64864488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).