(3aS,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole

C11H19NS — CID 641985

IUPAC(3aS,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole
SMILESCSC1=C[C@H]2CN(C)C[C@H]2C[C@H]1C
InChIInChI=1S/C11H19NS/c1-8-4-9-6-12(2)7-10(9)5-11(8)13-3/h5,8-10H,4,6-7H2,1-3H3/t8-,9-,10+/m1/s1
InChIKeySAIBCYPNTIMJCP-BBBLOLIVSA-N
MW197.35 g/mol
LogP2.45
Rot. Bonds1

About (3aS,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole

(3aS,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole (PubChem CID 641985) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is (3aS,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aS,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole
PubChem CID641985
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name(3aS,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole
SMILESCSC1=C[C@H]2CN(C)C[C@H]2C[C@H]1C
InChIInChI=1S/C11H19NS/c1-8-4-9-6-12(2)7-10(9)5-11(8)13-3/h5,8-10H,4,6-7H2,1-3H3/t8-,9-,10+/m1/s1
InChIKeySAIBCYPNTIMJCP-BBBLOLIVSA-N
XLogP2.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole with MolForge

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Launch Full Analysis

Related Compounds

2-Ethyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 134858474
(4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline
CID 641986
(3aR,5R,7aR)-2,5-dimethyl-1,3,3a,4,5,7a-hexahydroisoindole
CID 5325749
(3aR,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole
CID 21575946
(4aS,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline
CID 21575951
2-Butyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 413748
1-[(6-Methylsulfanylcyclohex-2-en-1-yl)methyl]pyrrolidine
CID 141779458
2,4-Dimethyl-1,3,3a,4,5,7a-hexahydroisoindole
CID 141838293
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
2-(1,1,1,1,2,2,3,3a-octadeuterio-6-fluoro-4H-1-benzothiophen-3-yl)-N,N-dimethylethanamine
CID 176716326
2-Butyl-2-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-ium
CID 413116

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole?
The IUPAC name of (3aS,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole (CID 641985) is (3aS,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole.
What is the SMILES notation for (3aS,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole?
The canonical SMILES for (3aS,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole is CSC1=C[C@H]2CN(C)C[C@H]2C[C@H]1C.
What is the InChIKey of (3aS,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole?
The InChIKey is SAIBCYPNTIMJCP-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H19NS/c1-8-4-9-6-12(2)7-10(9)5-11(8)13-3/h5,8-10H,4,6-7H2,1-3H3/t8-,9-,10+/m1/s1.
What are the key properties of (3aS,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole?
(3aS,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole has a molecular weight of 197.35 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole is sourced from PubChem (CID 641985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).