(7R)-7-methyl-4-(methylsulfanylmethyl)-4a,7,8,8a-tetrahydroquinoline

C12H17NS — CID 129313795

IUPAC(7R)-7-methyl-4-(methylsulfanylmethyl)-4a,7,8,8a-tetrahydroquinoline
SMILESCSCC1=CC=NC2C[C@@H](C)C=CC12
InChIInChI=1S/C12H17NS/c1-9-3-4-11-10(8-14-2)5-6-13-12(11)7-9/h3-6,9,11-12H,7-8H2,1-2H3/t9-,11?,12?/m0/s1
InChIKeyBJSRLTMEHYKVGJ-GCVQQVDUSA-N
MW207.34 g/mol
LogP2.94
Rot. Bonds2

About (7R)-7-methyl-4-(methylsulfanylmethyl)-4a,7,8,8a-tetrahydroquinoline

(7R)-7-methyl-4-(methylsulfanylmethyl)-4a,7,8,8a-tetrahydroquinoline (PubChem CID 129313795) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is (7R)-7-methyl-4-(methylsulfanylmethyl)-4a,7,8,8a-tetrahydroquinoline.

Molecular Properties

Compound Name(7R)-7-methyl-4-(methylsulfanylmethyl)-4a,7,8,8a-tetrahydroquinoline
PubChem CID129313795
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name(7R)-7-methyl-4-(methylsulfanylmethyl)-4a,7,8,8a-tetrahydroquinoline
SMILESCSCC1=CC=NC2C[C@@H](C)C=CC12
InChIInChI=1S/C12H17NS/c1-9-3-4-11-10(8-14-2)5-6-13-12(11)7-9/h3-6,9,11-12H,7-8H2,1-2H3/t9-,11?,12?/m0/s1
InChIKeyBJSRLTMEHYKVGJ-GCVQQVDUSA-N
XLogP2.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-4-(methylsulfanylmethyl)-4a,7,8,8a-tetrahydroquinoline?
The IUPAC name of (7R)-7-methyl-4-(methylsulfanylmethyl)-4a,7,8,8a-tetrahydroquinoline (CID 129313795) is (7R)-7-methyl-4-(methylsulfanylmethyl)-4a,7,8,8a-tetrahydroquinoline.
What is the SMILES notation for (7R)-7-methyl-4-(methylsulfanylmethyl)-4a,7,8,8a-tetrahydroquinoline?
The canonical SMILES for (7R)-7-methyl-4-(methylsulfanylmethyl)-4a,7,8,8a-tetrahydroquinoline is CSCC1=CC=NC2C[C@@H](C)C=CC12.
What is the InChIKey of (7R)-7-methyl-4-(methylsulfanylmethyl)-4a,7,8,8a-tetrahydroquinoline?
The InChIKey is BJSRLTMEHYKVGJ-GCVQQVDUSA-N. The full InChI is InChI=1S/C12H17NS/c1-9-3-4-11-10(8-14-2)5-6-13-12(11)7-9/h3-6,9,11-12H,7-8H2,1-2H3/t9-,11?,12?/m0/s1.
What are the key properties of (7R)-7-methyl-4-(methylsulfanylmethyl)-4a,7,8,8a-tetrahydroquinoline?
(7R)-7-methyl-4-(methylsulfanylmethyl)-4a,7,8,8a-tetrahydroquinoline has a molecular weight of 207.34 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-4-(methylsulfanylmethyl)-4a,7,8,8a-tetrahydroquinoline is sourced from PubChem (CID 129313795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).