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

C12H17NS — CID 15657693

IUPAC(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine
SMILESN[C@@]12CCCC[C@@H]1CCc1sccc12
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/t9-,12+/m1/s1
InChIKeyJKHOQFYUNZFRJC-SKDRFNHKSA-N
MW207.34 g/mol
LogP3.04
Rot. Bonds

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

(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine (PubChem CID 15657693) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is (5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine.

Molecular Properties

Compound Name(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine
PubChem CID15657693
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name(5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine
SMILESN[C@@]12CCCC[C@@H]1CCc1sccc12
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/t9-,12+/m1/s1
InChIKeyJKHOQFYUNZFRJC-SKDRFNHKSA-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

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine?
The IUPAC name of (5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine (CID 15657693) is (5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine.
What is the SMILES notation for (5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine?
The canonical SMILES for (5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine is N[C@@]12CCCC[C@@H]1CCc1sccc12.
What is the InChIKey of (5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine?
The InChIKey is JKHOQFYUNZFRJC-SKDRFNHKSA-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/t9-,12+/m1/s1.
What are the key properties of (5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine?
(5aR,9aS)-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 (5aR,9aS)-5,5a,6,7,8,9-hexahydro-4H-benzo[e][1]benzothiol-9a-amine is sourced from PubChem (CID 15657693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).