5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine

C12H17NS — CID 23273901

IUPAC5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine
SMILESNC12CCCCC1CCc1sccc12
InChIInChI=1S/C12H17NS/c13-12-7-2-1-3-9(12)4-5-11-10(12)6-8-14-11/h6,8-9H,1-5,7,13H2
InChIKeyJKHOQFYUNZFRJC-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.04
Rot. Bonds

About 5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine

5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine (PubChem CID 23273901) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine.

Molecular Properties

Compound Name5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine
PubChem CID23273901
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine
SMILESNC12CCCCC1CCc1sccc12
InChIInChI=1S/C12H17NS/c13-12-7-2-1-3-9(12)4-5-11-10(12)6-8-14-11/h6,8-9H,1-5,7,13H2
InChIKeyJKHOQFYUNZFRJC-UHFFFAOYSA-N
XLogP3.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine with MolForge

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Related Compounds

N-methyl-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine
CID 19106996
N-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine
CID 19107024
5-(2-fluorophenyl)-6,7-dihydro-4H-1-benzothiophen-5-amine
CID 177304826
(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine
CID 15657693
(5aS,9aS)-N-methyl-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine
CID 15657714
2-Methyl-1-thiophen-2-ylcyclohexan-1-amine
CID 18690422
5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine
CID 19106973
5-Methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine;hydrochloride
CID 20348928
5-Methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 20348929
(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine
CID 22841682
[(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-yl]carbamic acid
CID 22841696
5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 23593713

Frequently Asked Questions

What is the IUPAC name of 5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine?
The IUPAC name of 5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine (CID 23273901) is 5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine.
What is the SMILES notation for 5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine?
The canonical SMILES for 5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine is NC12CCCCC1CCc1sccc12.
What is the InChIKey of 5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine?
The InChIKey is JKHOQFYUNZFRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c13-12-7-2-1-3-9(12)4-5-11-10(12)6-8-14-11/h6,8-9H,1-5,7,13H2.
What are the key properties of 5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine?
5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine has a molecular weight of 207.34 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine is sourced from PubChem (CID 23273901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).