3-methyl-2-sulfido-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C10H18NS- — CID 163839037

IUPAC3-methyl-2-sulfido-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCC1CC2CCCCC2CN1[S-]
InChIInChI=1S/C10H18NS/c1-8-6-9-4-2-3-5-10(9)7-11(8)12/h8-10H,2-7H2,1H3/q-1
InChIKeyDUEKGKZZKHVLCU-UHFFFAOYSA-N
MW184.33 g/mol
LogP2.35
Rot. Bonds

About 3-methyl-2-sulfido-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

3-methyl-2-sulfido-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 163839037) has the molecular formula C10H18NS- and a molecular weight of 184.33 g/mol. Its IUPAC name is 3-methyl-2-sulfido-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name3-methyl-2-sulfido-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID163839037
Molecular FormulaC10H18NS-
Molecular Weight184.33 g/mol
Exact Mass184.12
IUPAC Name3-methyl-2-sulfido-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCC1CC2CCCCC2CN1[S-]
InChIInChI=1S/C10H18NS/c1-8-6-9-4-2-3-5-10(9)7-11(8)12/h8-10H,2-7H2,1H3/q-1
InChIKeyDUEKGKZZKHVLCU-UHFFFAOYSA-N
XLogP2.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 3-methyl-2-sulfido-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

(1R,6S)-bicyclo[4.1.0]heptane
CID 638054
(2R)-4-cyclobutyl-1,2-dimethylpiperidine
CID 171414314
2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-amine
CID 171651783
bicyclo[21.1.0]tetracosane
CID 123789596
bicyclo[11.1.0]tetradecane
CID 90981498
5,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 14415240
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl-[2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl(methyl)phosphanyl]-methylphosphane
CID 58861202
1,5-di(cyclooctyl)-3-methylcyclooctane
CID 123162765
(4aS,8aR)-1,2,3-trimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
CID 123960499
(3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 58968201
(1R,6R)-7-ethyl-7-azabicyclo[4.2.0]octane
CID 130709044
[(2R,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]hydrazine
CID 129109705

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfido-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 3-methyl-2-sulfido-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 163839037) is 3-methyl-2-sulfido-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 3-methyl-2-sulfido-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 3-methyl-2-sulfido-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is CC1CC2CCCCC2CN1[S-].
What is the InChIKey of 3-methyl-2-sulfido-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is DUEKGKZZKHVLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NS/c1-8-6-9-4-2-3-5-10(9)7-11(8)12/h8-10H,2-7H2,1H3/q-1.
What are the key properties of 3-methyl-2-sulfido-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
3-methyl-2-sulfido-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 184.33 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfido-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 163839037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).