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

C14H25NOS2 — CID 115906149

IUPACN-(1,4-dithian-2-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(NCC2CSCCS2)C2CCCOC21
InChIInChI=1S/C14H25NOS2/c1-14(2)12(11-4-3-5-16-13(11)14)15-8-10-9-17-6-7-18-10/h10-13,15H,3-9H2,1-2H3
InChIKeyKGGCUHKETMWQPV-UHFFFAOYSA-N
MW287.49 g/mol
LogP2.63
Rot. Bonds3

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

N-(1,4-dithian-2-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 115906149) has the molecular formula C14H25NOS2 and a molecular weight of 287.49 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID115906149
Molecular FormulaC14H25NOS2
Molecular Weight287.49 g/mol
Exact Mass287.14
IUPAC NameN-(1,4-dithian-2-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(NCC2CSCCS2)C2CCCOC21
InChIInChI=1S/C14H25NOS2/c1-14(2)12(11-4-3-5-16-13(11)14)15-8-10-9-17-6-7-18-10/h10-13,15H,3-9H2,1-2H3
InChIKeyKGGCUHKETMWQPV-UHFFFAOYSA-N
XLogP2.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 115906149) is N-(1,4-dithian-2-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is CC1(C)C(NCC2CSCCS2)C2CCCOC21.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is KGGCUHKETMWQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NOS2/c1-14(2)12(11-4-3-5-16-13(11)14)15-8-10-9-17-6-7-18-10/h10-13,15H,3-9H2,1-2H3.
What are the key properties of N-(1,4-dithian-2-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
N-(1,4-dithian-2-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 287.49 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 115906149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).