(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine

C12H15NS — CID 22841682

IUPAC(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine
SMILESN[C@@]12CC=CC[C@@H]1CCc1sccc12
InChIInChI=1S/C12H15NS/c13-12-7-2-1-3-9(12)4-5-11-10(12)6-8-14-11/h1-2,6,8-9H,3-5,7,13H2/t9-,12+/m1/s1
InChIKeySXCSOMLZACKPMK-SKDRFNHKSA-N
MW205.33 g/mol
LogP2.81
Rot. Bonds

About (5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine

(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine (PubChem CID 22841682) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is (5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine.

Molecular Properties

Compound Name(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine
PubChem CID22841682
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine
SMILESN[C@@]12CC=CC[C@@H]1CCc1sccc12
InChIInChI=1S/C12H15NS/c13-12-7-2-1-3-9(12)4-5-11-10(12)6-8-14-11/h1-2,6,8-9H,3-5,7,13H2/t9-,12+/m1/s1
InChIKeySXCSOMLZACKPMK-SKDRFNHKSA-N
XLogP2.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine
CID 23273901
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
4,5,6,7-Tetrahydro-1-benzothiophen-4-amine
CID 4216372
4,5,6,7-Tetrahydrobenzo[b]thiophen-4-amine hydrochloride
CID 17388600
1-Phenyl-1-thiophen-2-ylbut-3-en-1-amine
CID 66811222
5-(2-fluorophenyl)-6,7-dihydro-4H-1-benzothiophen-5-amine
CID 177304826
2-fluoro-5-phenyl-6,7-dihydro-4H-1-benzothiophen-5-amine
CID 177304910
2-Methyl-1-(2-thienyl)-1-phenylpropylamine
CID 129739121
4,5,6,7-Tetrahydro-1-benzothiophen-4-ylazanium chloride
CID 11263958
(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

Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine?
The IUPAC name of (5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine (CID 22841682) is (5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine.
What is the SMILES notation for (5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine?
The canonical SMILES for (5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine is N[C@@]12CC=CC[C@@H]1CCc1sccc12.
What is the InChIKey of (5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine?
The InChIKey is SXCSOMLZACKPMK-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H15NS/c13-12-7-2-1-3-9(12)4-5-11-10(12)6-8-14-11/h1-2,6,8-9H,3-5,7,13H2/t9-,12+/m1/s1.
What are the key properties of (5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine?
(5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine has a molecular weight of 205.33 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine is sourced from PubChem (CID 22841682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).