(1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine

C12H19NS — CID 129016132

IUPAC(1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine
SMILESC[C@H](N)[C@H]1CCCCCc2sccc21
InChIInChI=1S/C12H19NS/c1-9(13)10-5-3-2-4-6-12-11(10)7-8-14-12/h7-10H,2-6,13H2,1H3/t9-,10+/m0/s1
InChIKeyNBHWOHYGJBFPFM-VHSXEESVSA-N
MW209.36 g/mol
LogP3.30
Rot. Bonds1

About (1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine

(1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine (PubChem CID 129016132) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is (1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine
PubChem CID129016132
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name(1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine
SMILESC[C@H](N)[C@H]1CCCCCc2sccc21
InChIInChI=1S/C12H19NS/c1-9(13)10-5-3-2-4-6-12-11(10)7-8-14-12/h7-10H,2-6,13H2,1H3/t9-,10+/m0/s1
InChIKeyNBHWOHYGJBFPFM-VHSXEESVSA-N
XLogP3.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine with MolForge

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Related Compounds

N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)ethanamine
CID 123902681
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine
CID 105083065
2-(4-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105088537
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)octan-1-amine
CID 105124704
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-4-yn-1-amine
CID 105181415
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-ol
CID 105083105
2-cyclopentyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanol
CID 105090371
2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105091084
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine
CID 105108662
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-yn-1-amine
CID 105179531
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentan-1-amine
CID 105125750
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-amine
CID 105161337

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine?
The IUPAC name of (1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine (CID 129016132) is (1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine.
What is the SMILES notation for (1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine?
The canonical SMILES for (1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine is C[C@H](N)[C@H]1CCCCCc2sccc21.
What is the InChIKey of (1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine?
The InChIKey is NBHWOHYGJBFPFM-VHSXEESVSA-N. The full InChI is InChI=1S/C12H19NS/c1-9(13)10-5-3-2-4-6-12-11(10)7-8-14-12/h7-10H,2-6,13H2,1H3/t9-,10+/m0/s1.
What are the key properties of (1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine?
(1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine has a molecular weight of 209.36 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine is sourced from PubChem (CID 129016132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).