8,8-dimethyl-7-(1,4-thiazepan-4-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine

C15H28N2OS — CID 114947497

IUPAC8,8-dimethyl-7-(1,4-thiazepan-4-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C2OCCCC2C1(N)CN1CCCSCC1
InChIInChI=1S/C15H28N2OS/c1-14(2)13-12(5-3-8-18-13)15(14,16)11-17-6-4-9-19-10-7-17/h12-13H,3-11,16H2,1-2H3
InChIKeyNGSVNIUNSYXAIR-UHFFFAOYSA-N
MW284.47 g/mol
LogP1.96
Rot. Bonds2

About 8,8-dimethyl-7-(1,4-thiazepan-4-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine

8,8-dimethyl-7-(1,4-thiazepan-4-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 114947497) has the molecular formula C15H28N2OS and a molecular weight of 284.47 g/mol. Its IUPAC name is 8,8-dimethyl-7-(1,4-thiazepan-4-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name8,8-dimethyl-7-(1,4-thiazepan-4-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID114947497
Molecular FormulaC15H28N2OS
Molecular Weight284.47 g/mol
Exact Mass284.19
IUPAC Name8,8-dimethyl-7-(1,4-thiazepan-4-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C2OCCCC2C1(N)CN1CCCSCC1
InChIInChI=1S/C15H28N2OS/c1-14(2)13-12(5-3-8-18-13)15(14,16)11-17-6-4-9-19-10-7-17/h12-13H,3-11,16H2,1-2H3
InChIKeyNGSVNIUNSYXAIR-UHFFFAOYSA-N
XLogP1.96
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-7-(1,4-thiazepan-4-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 8,8-dimethyl-7-(1,4-thiazepan-4-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine (CID 114947497) is 8,8-dimethyl-7-(1,4-thiazepan-4-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 8,8-dimethyl-7-(1,4-thiazepan-4-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 8,8-dimethyl-7-(1,4-thiazepan-4-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine is CC1(C)C2OCCCC2C1(N)CN1CCCSCC1.
What is the InChIKey of 8,8-dimethyl-7-(1,4-thiazepan-4-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is NGSVNIUNSYXAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS/c1-14(2)13-12(5-3-8-18-13)15(14,16)11-17-6-4-9-19-10-7-17/h12-13H,3-11,16H2,1-2H3.
What are the key properties of 8,8-dimethyl-7-(1,4-thiazepan-4-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine?
8,8-dimethyl-7-(1,4-thiazepan-4-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 284.47 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-7-(1,4-thiazepan-4-ylmethyl)-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 114947497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).