(4aR,10bS)-2-methyl-1,3,4,4a,5,10b-hexahydrothiochromeno[4,3-c]pyridine;hydrochloride

C13H18ClNS — CID 70427817

IUPAC(4aR,10bS)-2-methyl-1,3,4,4a,5,10b-hexahydrothiochromeno[4,3-c]pyridine;hydrochloride
SMILESCN1CC[C@H]2CSc3ccccc3[C@H]2C1.Cl
InChIInChI=1S/C13H17NS.ClH/c1-14-7-6-10-9-15-13-5-3-2-4-11(13)12(10)8-14;/h2-5,10,12H,6-9H2,1H3;1H/t10-,12-;/m0./s1
InChIKeyZHWFCHSRYRYKAG-JGAZGGJJSA-N
MW255.81 g/mol
LogP3.25
Rot. Bonds

About (4aR,10bS)-2-methyl-1,3,4,4a,5,10b-hexahydrothiochromeno[4,3-c]pyridine;hydrochloride

(4aR,10bS)-2-methyl-1,3,4,4a,5,10b-hexahydrothiochromeno[4,3-c]pyridine;hydrochloride (PubChem CID 70427817) has the molecular formula C13H18ClNS and a molecular weight of 255.81 g/mol. Its IUPAC name is (4aR,10bS)-2-methyl-1,3,4,4a,5,10b-hexahydrothiochromeno[4,3-c]pyridine;hydrochloride.

Molecular Properties

Compound Name(4aR,10bS)-2-methyl-1,3,4,4a,5,10b-hexahydrothiochromeno[4,3-c]pyridine;hydrochloride
PubChem CID70427817
Molecular FormulaC13H18ClNS
Molecular Weight255.81 g/mol
Exact Mass255.08
IUPAC Name(4aR,10bS)-2-methyl-1,3,4,4a,5,10b-hexahydrothiochromeno[4,3-c]pyridine;hydrochloride
SMILESCN1CC[C@H]2CSc3ccccc3[C@H]2C1.Cl
InChIInChI=1S/C13H17NS.ClH/c1-14-7-6-10-9-15-13-5-3-2-4-11(13)12(10)8-14;/h2-5,10,12H,6-9H2,1H3;1H/t10-,12-;/m0./s1
InChIKeyZHWFCHSRYRYKAG-JGAZGGJJSA-N
XLogP3.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-2-methyl-1,3,4,4a,5,10b-hexahydrothiochromeno[4,3-c]pyridine;hydrochloride?
The IUPAC name of (4aR,10bS)-2-methyl-1,3,4,4a,5,10b-hexahydrothiochromeno[4,3-c]pyridine;hydrochloride (CID 70427817) is (4aR,10bS)-2-methyl-1,3,4,4a,5,10b-hexahydrothiochromeno[4,3-c]pyridine;hydrochloride.
What is the SMILES notation for (4aR,10bS)-2-methyl-1,3,4,4a,5,10b-hexahydrothiochromeno[4,3-c]pyridine;hydrochloride?
The canonical SMILES for (4aR,10bS)-2-methyl-1,3,4,4a,5,10b-hexahydrothiochromeno[4,3-c]pyridine;hydrochloride is CN1CC[C@H]2CSc3ccccc3[C@H]2C1.Cl.
What is the InChIKey of (4aR,10bS)-2-methyl-1,3,4,4a,5,10b-hexahydrothiochromeno[4,3-c]pyridine;hydrochloride?
The InChIKey is ZHWFCHSRYRYKAG-JGAZGGJJSA-N. The full InChI is InChI=1S/C13H17NS.ClH/c1-14-7-6-10-9-15-13-5-3-2-4-11(13)12(10)8-14;/h2-5,10,12H,6-9H2,1H3;1H/t10-,12-;/m0./s1.
What are the key properties of (4aR,10bS)-2-methyl-1,3,4,4a,5,10b-hexahydrothiochromeno[4,3-c]pyridine;hydrochloride?
(4aR,10bS)-2-methyl-1,3,4,4a,5,10b-hexahydrothiochromeno[4,3-c]pyridine;hydrochloride has a molecular weight of 255.81 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bS)-2-methyl-1,3,4,4a,5,10b-hexahydrothiochromeno[4,3-c]pyridine;hydrochloride is sourced from PubChem (CID 70427817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).