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

C11H21NS — CID 142337413

IUPAC(4aS,8aS)-4a,8a-dimethyl-2-sulfanyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline
SMILESC[C@@]12CCCC[C@]1(C)CN(S)CC2
InChIInChI=1S/C11H21NS/c1-10-5-3-4-6-11(10,2)9-12(13)8-7-10/h13H,3-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyFRKPFNIUYSEVBJ-WDEREUQCSA-N
MW199.36 g/mol
LogP3.12
Rot. Bonds

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

(4aS,8aS)-4a,8a-dimethyl-2-sulfanyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline (PubChem CID 142337413) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is (4aS,8aS)-4a,8a-dimethyl-2-sulfanyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline.

Molecular Properties

Compound Name(4aS,8aS)-4a,8a-dimethyl-2-sulfanyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline
PubChem CID142337413
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name(4aS,8aS)-4a,8a-dimethyl-2-sulfanyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline
SMILESC[C@@]12CCCC[C@]1(C)CN(S)CC2
InChIInChI=1S/C11H21NS/c1-10-5-3-4-6-11(10,2)9-12(13)8-7-10/h13H,3-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyFRKPFNIUYSEVBJ-WDEREUQCSA-N
XLogP3.12
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(7aS)-1,3a,7a-trimethyl-6-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine
CID 145242216
3,3-dimethyl-1-sulfanylpyrrolidine
CID 143872157
(3aR,7aR)-3a,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-indene
CID 160715479
1,3a,7a-trimethyl-2,3,4,5,6,7-hexahydroindole
CID 118670956
1,5,6-trimethyl-2-azatricyclo[4.3.3.22,5]tetradecane
CID 163797591
3,8-bis(sulfanyl)-3,8-diazatricyclo[4.3.3.01,6]dodecane
CID 91099595
(3aR,6aR)-3a,5,6a-trimethyl-1-sulfanyl-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole
CID 145242260
2,7-bis(sulfanyl)-2,7-diazaspiro[3.5]nonane
CID 169000386
4a,7a-dimethyl-6-propan-2-yl-1-sulfanyl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine
CID 145242197
2,3a,10a-trimethyl-1,3,4,5,7,8,9,10-octahydrooxonino[4,5-c]pyrrole
CID 144707854
1-methyl-1-[1-(1-methylcyclohexyl)cyclopentyl]cyclohexane
CID 91349498
2-sulfanyl-2,8-diazaspiro[4.5]decane
CID 123386358

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4a,8a-dimethyl-2-sulfanyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline?
The IUPAC name of (4aS,8aS)-4a,8a-dimethyl-2-sulfanyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline (CID 142337413) is (4aS,8aS)-4a,8a-dimethyl-2-sulfanyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline.
What is the SMILES notation for (4aS,8aS)-4a,8a-dimethyl-2-sulfanyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline?
The canonical SMILES for (4aS,8aS)-4a,8a-dimethyl-2-sulfanyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline is C[C@@]12CCCC[C@]1(C)CN(S)CC2.
What is the InChIKey of (4aS,8aS)-4a,8a-dimethyl-2-sulfanyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline?
The InChIKey is FRKPFNIUYSEVBJ-WDEREUQCSA-N. The full InChI is InChI=1S/C11H21NS/c1-10-5-3-4-6-11(10,2)9-12(13)8-7-10/h13H,3-9H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (4aS,8aS)-4a,8a-dimethyl-2-sulfanyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline?
(4aS,8aS)-4a,8a-dimethyl-2-sulfanyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline has a molecular weight of 199.36 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4a,8a-dimethyl-2-sulfanyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline is sourced from PubChem (CID 142337413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).