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

C13H17NS — CID 15657714

IUPAC(5aS,9aS)-N-methyl-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine
SMILESCN[C@@]12CC=CC[C@@H]1CCc1sccc12
InChIInChI=1S/C13H17NS/c1-14-13-8-3-2-4-10(13)5-6-12-11(13)7-9-15-12/h2-3,7,9-10,14H,4-6,8H2,1H3/t10-,13+/m1/s1
InChIKeyYVZLDPGVJOHHBC-MFKMUULPSA-N
MW219.35 g/mol
LogP3.08
Rot. Bonds1

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

(5aS,9aS)-N-methyl-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine (PubChem CID 15657714) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is (5aS,9aS)-N-methyl-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine.

Molecular Properties

Compound Name(5aS,9aS)-N-methyl-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine
PubChem CID15657714
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name(5aS,9aS)-N-methyl-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine
SMILESCN[C@@]12CC=CC[C@@H]1CCc1sccc12
InChIInChI=1S/C13H17NS/c1-14-13-8-3-2-4-10(13)5-6-12-11(13)7-9-15-12/h2-3,7,9-10,14H,4-6,8H2,1H3/t10-,13+/m1/s1
InChIKeyYVZLDPGVJOHHBC-MFKMUULPSA-N
XLogP3.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-N-methyl-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine?
The IUPAC name of (5aS,9aS)-N-methyl-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine (CID 15657714) is (5aS,9aS)-N-methyl-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine.
What is the SMILES notation for (5aS,9aS)-N-methyl-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine?
The canonical SMILES for (5aS,9aS)-N-methyl-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine is CN[C@@]12CC=CC[C@@H]1CCc1sccc12.
What is the InChIKey of (5aS,9aS)-N-methyl-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine?
The InChIKey is YVZLDPGVJOHHBC-MFKMUULPSA-N. The full InChI is InChI=1S/C13H17NS/c1-14-13-8-3-2-4-10(13)5-6-12-11(13)7-9-15-12/h2-3,7,9-10,14H,4-6,8H2,1H3/t10-,13+/m1/s1.
What are the key properties of (5aS,9aS)-N-methyl-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine?
(5aS,9aS)-N-methyl-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine has a molecular weight of 219.35 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-N-methyl-5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine is sourced from PubChem (CID 15657714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).