N-methyl-1-[(8S)-spiro[6,8-dihydro-5H-thieno[2,3-c]oxepine-4,1'-cyclopropane]-8-yl]methanamine

C12H17NOS — CID 171720993

IUPACN-methyl-1-[(8S)-spiro[6,8-dihydro-5H-thieno[2,3-c]oxepine-4,1'-cyclopropane]-8-yl]methanamine
SMILESCNC[C@@H]1OCCC2(CC2)c2ccsc21
InChIInChI=1S/C12H17NOS/c1-13-8-10-11-9(2-7-15-11)12(3-4-12)5-6-14-10/h2,7,10,13H,3-6,8H2,1H3/t10-/m0/s1
InChIKeyDGCFQKGUDLLXQR-JTQLQIEISA-N
MW223.34 g/mol
LogP2.46
Rot. Bonds2

About N-methyl-1-[(8S)-spiro[6,8-dihydro-5H-thieno[2,3-c]oxepine-4,1'-cyclopropane]-8-yl]methanamine

N-methyl-1-[(8S)-spiro[6,8-dihydro-5H-thieno[2,3-c]oxepine-4,1'-cyclopropane]-8-yl]methanamine (PubChem CID 171720993) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is N-methyl-1-[(8S)-spiro[6,8-dihydro-5H-thieno[2,3-c]oxepine-4,1'-cyclopropane]-8-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[(8S)-spiro[6,8-dihydro-5H-thieno[2,3-c]oxepine-4,1'-cyclopropane]-8-yl]methanamine
PubChem CID171720993
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameN-methyl-1-[(8S)-spiro[6,8-dihydro-5H-thieno[2,3-c]oxepine-4,1'-cyclopropane]-8-yl]methanamine
SMILESCNC[C@@H]1OCCC2(CC2)c2ccsc21
InChIInChI=1S/C12H17NOS/c1-13-8-10-11-9(2-7-15-11)12(3-4-12)5-6-14-10/h2,7,10,13H,3-6,8H2,1H3/t10-/m0/s1
InChIKeyDGCFQKGUDLLXQR-JTQLQIEISA-N
XLogP2.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(8S)-spiro[6,8-dihydro-5H-thieno[2,3-c]oxepine-4,1'-cyclopropane]-8-yl]methanamine?
The IUPAC name of N-methyl-1-[(8S)-spiro[6,8-dihydro-5H-thieno[2,3-c]oxepine-4,1'-cyclopropane]-8-yl]methanamine (CID 171720993) is N-methyl-1-[(8S)-spiro[6,8-dihydro-5H-thieno[2,3-c]oxepine-4,1'-cyclopropane]-8-yl]methanamine.
What is the SMILES notation for N-methyl-1-[(8S)-spiro[6,8-dihydro-5H-thieno[2,3-c]oxepine-4,1'-cyclopropane]-8-yl]methanamine?
The canonical SMILES for N-methyl-1-[(8S)-spiro[6,8-dihydro-5H-thieno[2,3-c]oxepine-4,1'-cyclopropane]-8-yl]methanamine is CNC[C@@H]1OCCC2(CC2)c2ccsc21.
What is the InChIKey of N-methyl-1-[(8S)-spiro[6,8-dihydro-5H-thieno[2,3-c]oxepine-4,1'-cyclopropane]-8-yl]methanamine?
The InChIKey is DGCFQKGUDLLXQR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NOS/c1-13-8-10-11-9(2-7-15-11)12(3-4-12)5-6-14-10/h2,7,10,13H,3-6,8H2,1H3/t10-/m0/s1.
What are the key properties of N-methyl-1-[(8S)-spiro[6,8-dihydro-5H-thieno[2,3-c]oxepine-4,1'-cyclopropane]-8-yl]methanamine?
N-methyl-1-[(8S)-spiro[6,8-dihydro-5H-thieno[2,3-c]oxepine-4,1'-cyclopropane]-8-yl]methanamine has a molecular weight of 223.34 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(8S)-spiro[6,8-dihydro-5H-thieno[2,3-c]oxepine-4,1'-cyclopropane]-8-yl]methanamine is sourced from PubChem (CID 171720993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).