(4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline

C12H21NS — CID 641986

IUPAC(4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline
SMILESCSC1=C[C@H]2CN(C)CC[C@H]2C[C@H]1C
InChIInChI=1S/C12H21NS/c1-9-6-10-4-5-13(2)8-11(10)7-12(9)14-3/h7,9-11H,4-6,8H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeySCZBPCZSVLPFDY-VWYCJHECSA-N
MW211.37 g/mol
LogP2.84
Rot. Bonds1

About (4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline

(4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline (PubChem CID 641986) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is (4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline.

Molecular Properties

Compound Name(4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline
PubChem CID641986
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name(4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline
SMILESCSC1=C[C@H]2CN(C)CC[C@H]2C[C@H]1C
InChIInChI=1S/C12H21NS/c1-9-6-10-4-5-13(2)8-11(10)7-12(9)14-3/h7,9-11H,4-6,8H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeySCZBPCZSVLPFDY-VWYCJHECSA-N
XLogP2.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

(3aS,5R,7aS)-2,5-dimethyl-6-(methylthio)-2,3,3a,4,5,7a-hexahydro-1H-isoindole
CID 641985
(3aR,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole
CID 21575946
(4aR,6R,8aS)-2,6-dimethyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline
CID 21575947
(4aS,6R,8aS)-2,6-dimethyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline
CID 21575948
(4aS,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline
CID 21575951
2-methyl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline
CID 12279876
2-ethyl-6-methylsulfanyl-3,4,8,8a-tetrahydro-1H-isoquinoline
CID 89514073
(4aS)-2-methyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline
CID 132067247
1-[(3-Methylsulfanyl-2-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]piperidine
CID 144197628
N-methyl-N-[(4-methylsulfanylcyclohex-3-en-1-yl)methyl]propan-1-amine
CID 168971293
N,N-dimethyl-1-(4-methylsulfanylcyclohex-3-en-1-yl)methanamine
CID 170193414
(1R,9aS)-9-methylsulfanyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine-1-carbonitrile
CID 15511981

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline?
The IUPAC name of (4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline (CID 641986) is (4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline.
What is the SMILES notation for (4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline?
The canonical SMILES for (4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline is CSC1=C[C@H]2CN(C)CC[C@H]2C[C@H]1C.
What is the InChIKey of (4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline?
The InChIKey is SCZBPCZSVLPFDY-VWYCJHECSA-N. The full InChI is InChI=1S/C12H21NS/c1-9-6-10-4-5-13(2)8-11(10)7-12(9)14-3/h7,9-11H,4-6,8H2,1-3H3/t9-,10+,11+/m1/s1.
What are the key properties of (4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline?
(4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline has a molecular weight of 211.37 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline is sourced from PubChem (CID 641986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).