N-[[(9S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-9-yl]methyl]ethanamine

C13H21NS — CID 129016242

IUPACN-[[(9S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-9-yl]methyl]ethanamine
SMILESCCNC[C@@H]1CCCCCc2ccsc21
InChIInChI=1S/C13H21NS/c1-2-14-10-12-7-5-3-4-6-11-8-9-15-13(11)12/h8-9,12,14H,2-7,10H2,1H3/t12-/m0/s1
InChIKeyLWWPTCIYLSPGFW-LBPRGKRZSA-N
MW223.38 g/mol
LogP3.56
Rot. Bonds3

About N-[[(9S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-9-yl]methyl]ethanamine

N-[[(9S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-9-yl]methyl]ethanamine (PubChem CID 129016242) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is N-[[(9S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-9-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[(9S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-9-yl]methyl]ethanamine
PubChem CID129016242
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC NameN-[[(9S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-9-yl]methyl]ethanamine
SMILESCCNC[C@@H]1CCCCCc2ccsc21
InChIInChI=1S/C13H21NS/c1-2-14-10-12-7-5-3-4-6-11-8-9-15-13(11)12/h8-9,12,14H,2-7,10H2,1H3/t12-/m0/s1
InChIKeyLWWPTCIYLSPGFW-LBPRGKRZSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[(9S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-9-yl]methyl]ethanamine?
The IUPAC name of N-[[(9S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-9-yl]methyl]ethanamine (CID 129016242) is N-[[(9S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-9-yl]methyl]ethanamine.
What is the SMILES notation for N-[[(9S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-9-yl]methyl]ethanamine?
The canonical SMILES for N-[[(9S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-9-yl]methyl]ethanamine is CCNC[C@@H]1CCCCCc2ccsc21.
What is the InChIKey of N-[[(9S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-9-yl]methyl]ethanamine?
The InChIKey is LWWPTCIYLSPGFW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21NS/c1-2-14-10-12-7-5-3-4-6-11-8-9-15-13(11)12/h8-9,12,14H,2-7,10H2,1H3/t12-/m0/s1.
What are the key properties of N-[[(9S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-9-yl]methyl]ethanamine?
N-[[(9S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-9-yl]methyl]ethanamine has a molecular weight of 223.38 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(9S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-9-yl]methyl]ethanamine is sourced from PubChem (CID 129016242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).