[(6aS)-6-prop-2-enyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methanethiol

C18H22N2S — CID 87704117

IUPAC[(6aS)-6-prop-2-enyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methanethiol
SMILESC=CCC1c2c(CS)[nH]c3cccc(c23)C2CCCN[C@@H]21
InChIInChI=1S/C18H22N2S/c1-2-5-13-17-15(10-21)20-14-8-3-6-11(16(14)17)12-7-4-9-19-18(12)13/h2-3,6,8,12-13,18-21H,1,4-5,7,9-10H2/t12?,13?,18-/m0/s1
InChIKeyPOQUCWIYHSDFLX-KJBLDROHSA-N
MW298.46 g/mol
LogP4.11
Rot. Bonds3

About [(6aS)-6-prop-2-enyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methanethiol

[(6aS)-6-prop-2-enyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methanethiol (PubChem CID 87704117) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is [(6aS)-6-prop-2-enyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methanethiol.

Molecular Properties

Compound Name[(6aS)-6-prop-2-enyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methanethiol
PubChem CID87704117
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name[(6aS)-6-prop-2-enyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methanethiol
SMILESC=CCC1c2c(CS)[nH]c3cccc(c23)C2CCCN[C@@H]21
InChIInChI=1S/C18H22N2S/c1-2-5-13-17-15(10-21)20-14-8-3-6-11(16(14)17)12-7-4-9-19-18(12)13/h2-3,6,8,12-13,18-21H,1,4-5,7,9-10H2/t12?,13?,18-/m0/s1
InChIKeyPOQUCWIYHSDFLX-KJBLDROHSA-N
XLogP4.11
TPSA27.82 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(6aR,10aR)-5-ethenyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
CID 57138620
(6aS)-6-(benzenesulfonyl)-5-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
CID 67753197
(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-5-carbaldehyde
CID 88506814
(6aR)-5-ethoxy-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
CID 67571263
(6aR)-5-propoxy-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
CID 54164503
CID 67851799
CID 67851799
(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline;ethane-1,2-diamine
CID 175449167
ethyl N-[[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methyl]-N-[methyl(propan-2-yl)carbamoyl]carbamate
CID 70424226
(6aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide
CID 70485446
2-prop-2-enyl(213C)azolidine
CID 173137372
(4aS,10bR)-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-b]pyridin-7-ol
CID 14151587
(6aR,10aR)-4-fluoro-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinoline
CID 67754280

Frequently Asked Questions

What is the IUPAC name of [(6aS)-6-prop-2-enyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methanethiol?
The IUPAC name of [(6aS)-6-prop-2-enyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methanethiol (CID 87704117) is [(6aS)-6-prop-2-enyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methanethiol.
What is the SMILES notation for [(6aS)-6-prop-2-enyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methanethiol?
The canonical SMILES for [(6aS)-6-prop-2-enyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methanethiol is C=CCC1c2c(CS)[nH]c3cccc(c23)C2CCCN[C@@H]21.
What is the InChIKey of [(6aS)-6-prop-2-enyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methanethiol?
The InChIKey is POQUCWIYHSDFLX-KJBLDROHSA-N. The full InChI is InChI=1S/C18H22N2S/c1-2-5-13-17-15(10-21)20-14-8-3-6-11(16(14)17)12-7-4-9-19-18(12)13/h2-3,6,8,12-13,18-21H,1,4-5,7,9-10H2/t12?,13?,18-/m0/s1.
What are the key properties of [(6aS)-6-prop-2-enyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methanethiol?
[(6aS)-6-prop-2-enyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methanethiol has a molecular weight of 298.46 g/mol, XLogP of 4.11, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS)-6-prop-2-enyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-5-yl]methanethiol is sourced from PubChem (CID 87704117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).