(1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine

C14H23NS — CID 129016251

IUPAC(1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine
SMILESCN[C@@H](C)[C@H]1CCCCCC2=C1SCC=C2
InChIInChI=1S/C14H23NS/c1-11(15-2)13-9-5-3-4-7-12-8-6-10-16-14(12)13/h6,8,11,13,15H,3-5,7,9-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyXSJFFCCDIJRHOY-WCQYABFASA-N
MW237.41 g/mol
LogP3.73
Rot. Bonds2

About (1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine

(1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine (PubChem CID 129016251) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is (1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine.

Molecular Properties

Compound Name(1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine
PubChem CID129016251
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name(1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine
SMILESCN[C@@H](C)[C@H]1CCCCCC2=C1SCC=C2
InChIInChI=1S/C14H23NS/c1-11(15-2)13-9-5-3-4-7-12-8-6-10-16-14(12)13/h6,8,11,13,15H,3-5,7,9-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyXSJFFCCDIJRHOY-WCQYABFASA-N
XLogP3.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine?
The IUPAC name of (1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine (CID 129016251) is (1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine.
What is the SMILES notation for (1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine?
The canonical SMILES for (1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine is CN[C@@H](C)[C@H]1CCCCCC2=C1SCC=C2.
What is the InChIKey of (1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine?
The InChIKey is XSJFFCCDIJRHOY-WCQYABFASA-N. The full InChI is InChI=1S/C14H23NS/c1-11(15-2)13-9-5-3-4-7-12-8-6-10-16-14(12)13/h6,8,11,13,15H,3-5,7,9-10H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine?
(1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine has a molecular weight of 237.41 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine is sourced from PubChem (CID 129016251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).