(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;sulfane

C11H25NS2 — CID 159381950

IUPAC(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;sulfane
SMILESCC1(C)CN[C@H]2CCCC[C@@H]2C1.S.S
InChIInChI=1S/C11H21N.2H2S/c1-11(2)7-9-5-3-4-6-10(9)12-8-11;;/h9-10,12H,3-8H2,1-2H3;2*1H2/t9-,10+;;/m1../s1
InChIKeyLLAGDGUNOAHUEF-NKRBYZSKSA-N
MW235.46 g/mol
LogP2.79
Rot. Bonds

About (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;sulfane

(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;sulfane (PubChem CID 159381950) has the molecular formula C11H25NS2 and a molecular weight of 235.46 g/mol. Its IUPAC name is (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;sulfane.

Molecular Properties

Compound Name(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;sulfane
PubChem CID159381950
Molecular FormulaC11H25NS2
Molecular Weight235.46 g/mol
Exact Mass235.14
IUPAC Name(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;sulfane
SMILESCC1(C)CN[C@H]2CCCC[C@@H]2C1.S.S
InChIInChI=1S/C11H21N.2H2S/c1-11(2)7-9-5-3-4-6-10(9)12-8-11;;/h9-10,12H,3-8H2,1-2H3;2*1H2/t9-,10+;;/m1../s1
InChIKeyLLAGDGUNOAHUEF-NKRBYZSKSA-N
XLogP2.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;sulfane with MolForge

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Launch Full Analysis

Related Compounds

Decahydroquinoline
CID 92911
Quinoline, decahydro-, (4aR,8aS)-rel-
CID 66078
rel-(4aR,8aR)-Decahydroquinoline
CID 66313
2-Methyldecahydroquinoline (mixture of isomers)
CID 524016
4-Methyl-decahydroquinoline
CID 524017
Pumiliotoxin C
CID 114949
Quinoline, decahydro-, cis-
CID 6994355
6-Methyl-decahydroquinoline
CID 429040
(4aS,8aR)-Decahydroquinoline
CID 6994352
3-Methyl-decahydroquinoline hydrochloride
CID 67337749
Tetradecahydroacridine
CID 140130
Decahydroquinoline--hydrogen bromide (1/1)
CID 71357222

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;sulfane?
The IUPAC name of (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;sulfane (CID 159381950) is (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;sulfane.
What is the SMILES notation for (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;sulfane?
The canonical SMILES for (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;sulfane is CC1(C)CN[C@H]2CCCC[C@@H]2C1.S.S.
What is the InChIKey of (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;sulfane?
The InChIKey is LLAGDGUNOAHUEF-NKRBYZSKSA-N. The full InChI is InChI=1S/C11H21N.2H2S/c1-11(2)7-9-5-3-4-6-10(9)12-8-11;;/h9-10,12H,3-8H2,1-2H3;2*1H2/t9-,10+;;/m1../s1.
What are the key properties of (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;sulfane?
(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;sulfane has a molecular weight of 235.46 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;sulfane is sourced from PubChem (CID 159381950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).