(5aS,11bR)-4,5,5a,6,7,11b-hexahydronaphtho[2,1-g][1]benzothiole

C16H16S — CID 56653927

IUPAC(5aS,11bR)-4,5,5a,6,7,11b-hexahydronaphtho[2,1-g][1]benzothiole
SMILESc1ccc2c(c1)CC[C@H]1CCc3ccsc3[C@@H]21
InChIInChI=1S/C16H16S/c1-2-4-14-11(3-1)5-6-12-7-8-13-9-10-17-16(13)15(12)14/h1-4,9-10,12,15H,5-8H2/t12-,15+/m0/s1
InChIKeyCHDMRCQBRNORBK-SWLSCSKDSA-N
MW240.37 g/mol
LogP4.39
Rot. Bonds

About (5aS,11bR)-4,5,5a,6,7,11b-hexahydronaphtho[2,1-g][1]benzothiole

(5aS,11bR)-4,5,5a,6,7,11b-hexahydronaphtho[2,1-g][1]benzothiole (PubChem CID 56653927) has the molecular formula C16H16S and a molecular weight of 240.37 g/mol. Its IUPAC name is (5aS,11bR)-4,5,5a,6,7,11b-hexahydronaphtho[2,1-g][1]benzothiole.

Molecular Properties

Compound Name(5aS,11bR)-4,5,5a,6,7,11b-hexahydronaphtho[2,1-g][1]benzothiole
PubChem CID56653927
Molecular FormulaC16H16S
Molecular Weight240.37 g/mol
Exact Mass240.10
IUPAC Name(5aS,11bR)-4,5,5a,6,7,11b-hexahydronaphtho[2,1-g][1]benzothiole
SMILESc1ccc2c(c1)CC[C@H]1CCc3ccsc3[C@@H]21
InChIInChI=1S/C16H16S/c1-2-4-14-11(3-1)5-6-12-7-8-13-9-10-17-16(13)15(12)14/h1-4,9-10,12,15H,5-8H2/t12-,15+/m0/s1
InChIKeyCHDMRCQBRNORBK-SWLSCSKDSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (5aS,11bR)-4,5,5a,6,7,11b-hexahydronaphtho[2,1-g][1]benzothiole with MolForge

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Related Compounds

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1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one
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Frequently Asked Questions

What is the IUPAC name of (5aS,11bR)-4,5,5a,6,7,11b-hexahydronaphtho[2,1-g][1]benzothiole?
The IUPAC name of (5aS,11bR)-4,5,5a,6,7,11b-hexahydronaphtho[2,1-g][1]benzothiole (CID 56653927) is (5aS,11bR)-4,5,5a,6,7,11b-hexahydronaphtho[2,1-g][1]benzothiole.
What is the SMILES notation for (5aS,11bR)-4,5,5a,6,7,11b-hexahydronaphtho[2,1-g][1]benzothiole?
The canonical SMILES for (5aS,11bR)-4,5,5a,6,7,11b-hexahydronaphtho[2,1-g][1]benzothiole is c1ccc2c(c1)CC[C@H]1CCc3ccsc3[C@@H]21.
What is the InChIKey of (5aS,11bR)-4,5,5a,6,7,11b-hexahydronaphtho[2,1-g][1]benzothiole?
The InChIKey is CHDMRCQBRNORBK-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H16S/c1-2-4-14-11(3-1)5-6-12-7-8-13-9-10-17-16(13)15(12)14/h1-4,9-10,12,15H,5-8H2/t12-,15+/m0/s1.
What are the key properties of (5aS,11bR)-4,5,5a,6,7,11b-hexahydronaphtho[2,1-g][1]benzothiole?
(5aS,11bR)-4,5,5a,6,7,11b-hexahydronaphtho[2,1-g][1]benzothiole has a molecular weight of 240.37 g/mol, XLogP of 4.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,11bR)-4,5,5a,6,7,11b-hexahydronaphtho[2,1-g][1]benzothiole is sourced from PubChem (CID 56653927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).