(9S)-9-methyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-6-ium-11-amine

C16H21N2S+ — CID 6924983

IUPAC(9S)-9-methyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-6-ium-11-amine
SMILESC[C@H]1CCc2[nH+]c3sc4c(c3c(N)c2C1)CCCC4
InChIInChI=1S/C16H20N2S/c1-9-6-7-12-11(8-9)15(17)14-10-4-2-3-5-13(10)19-16(14)18-12/h9H,2-8H2,1H3,(H2,17,18)/p+1/t9-/m0/s1
InChIKeyASNZHKJGGYRNAY-VIFPVBQESA-O
MW273.42 g/mol
LogP3.30
Rot. Bonds

About (9S)-9-methyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-6-ium-11-amine

(9S)-9-methyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-6-ium-11-amine (PubChem CID 6924983) has the molecular formula C16H21N2S+ and a molecular weight of 273.42 g/mol. Its IUPAC name is (9S)-9-methyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-6-ium-11-amine.

Molecular Properties

Compound Name(9S)-9-methyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-6-ium-11-amine
PubChem CID6924983
Molecular FormulaC16H21N2S+
Molecular Weight273.42 g/mol
Exact Mass273.14
IUPAC Name(9S)-9-methyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-6-ium-11-amine
SMILESC[C@H]1CCc2[nH+]c3sc4c(c3c(N)c2C1)CCCC4
InChIInChI=1S/C16H20N2S/c1-9-6-7-12-11(8-9)15(17)14-10-4-2-3-5-13(10)19-16(14)18-12/h9H,2-8H2,1H3,(H2,17,18)/p+1/t9-/m0/s1
InChIKeyASNZHKJGGYRNAY-VIFPVBQESA-O
XLogP3.30
TPSA40.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (9S)-9-methyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-6-ium-11-amine with MolForge

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Launch Full Analysis

Related Compounds

15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine
CID 5297170
1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-11-amine
CID 751739
19-thia-2-azatetracyclo[10.7.0.03,10.013,18]nonadeca-1,3(10),11,13(18)-tetraen-11-amine
CID 2330392
2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-4-ium-9-amine
CID 7071102
(6S)-2-ethylsulfanyl-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7338372
methyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-4-ium-2-carboxylate
CID 4746466
2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55038211
tert-butyl 2-amino-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 70427663
(6S)-4-chloro-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 929976
14-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4890563
(7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40781328
2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3333593

Frequently Asked Questions

What is the IUPAC name of (9S)-9-methyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-6-ium-11-amine?
The IUPAC name of (9S)-9-methyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-6-ium-11-amine (CID 6924983) is (9S)-9-methyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-6-ium-11-amine.
What is the SMILES notation for (9S)-9-methyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-6-ium-11-amine?
The canonical SMILES for (9S)-9-methyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-6-ium-11-amine is C[C@H]1CCc2[nH+]c3sc4c(c3c(N)c2C1)CCCC4.
What is the InChIKey of (9S)-9-methyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-6-ium-11-amine?
The InChIKey is ASNZHKJGGYRNAY-VIFPVBQESA-O. The full InChI is InChI=1S/C16H20N2S/c1-9-6-7-12-11(8-9)15(17)14-10-4-2-3-5-13(10)19-16(14)18-12/h9H,2-8H2,1H3,(H2,17,18)/p+1/t9-/m0/s1.
What are the key properties of (9S)-9-methyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-6-ium-11-amine?
(9S)-9-methyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-6-ium-11-amine has a molecular weight of 273.42 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-methyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-6-ium-11-amine is sourced from PubChem (CID 6924983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).