(2R,4aR,10aR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride

C17H26ClNO2S — CID 67005536

IUPAC(2R,4aR,10aR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride
SMILESCCCN1C[C@H](CSC)O[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl
InChIInChI=1S/C17H25NO2S.ClH/c1-3-7-18-10-13(11-21-2)20-17-9-14-12(8-15(17)18)5-4-6-16(14)19;/h4-6,13,15,17,19H,3,7-11H2,1-2H3;1H/t13-,15-,17-;/m1./s1
InChIKeyBBFFNLWYYFGZLA-YOLHSKTNSA-N
MW343.92 g/mol
LogP3.12
Rot. Bonds4

About (2R,4aR,10aR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride

(2R,4aR,10aR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride (PubChem CID 67005536) has the molecular formula C17H26ClNO2S and a molecular weight of 343.92 g/mol. Its IUPAC name is (2R,4aR,10aR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride.

Molecular Properties

Compound Name(2R,4aR,10aR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride
PubChem CID67005536
Molecular FormulaC17H26ClNO2S
Molecular Weight343.92 g/mol
Exact Mass343.14
IUPAC Name(2R,4aR,10aR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride
SMILESCCCN1C[C@H](CSC)O[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl
InChIInChI=1S/C17H25NO2S.ClH/c1-3-7-18-10-13(11-21-2)20-17-9-14-12(8-15(17)18)5-4-6-16(14)19;/h4-6,13,15,17,19H,3,7-11H2,1-2H3;1H/t13-,15-,17-;/m1./s1
InChIKeyBBFFNLWYYFGZLA-YOLHSKTNSA-N
XLogP3.12
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.92
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4aR,10aR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10aR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride?
The IUPAC name of (2R,4aR,10aR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride (CID 67005536) is (2R,4aR,10aR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride.
What is the SMILES notation for (2R,4aR,10aR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride?
The canonical SMILES for (2R,4aR,10aR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride is CCCN1C[C@H](CSC)O[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl.
What is the InChIKey of (2R,4aR,10aR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride?
The InChIKey is BBFFNLWYYFGZLA-YOLHSKTNSA-N. The full InChI is InChI=1S/C17H25NO2S.ClH/c1-3-7-18-10-13(11-21-2)20-17-9-14-12(8-15(17)18)5-4-6-16(14)19;/h4-6,13,15,17,19H,3,7-11H2,1-2H3;1H/t13-,15-,17-;/m1./s1.
What are the key properties of (2R,4aR,10aR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride?
(2R,4aR,10aR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride has a molecular weight of 343.92 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,10aR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol;hydrochloride is sourced from PubChem (CID 67005536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).