5-methylsulfonyl-1,2,3,4,4a,8a-hexahydroquinoline

C10H15NO2S — CID 71131093

IUPAC5-methylsulfonyl-1,2,3,4,4a,8a-hexahydroquinoline
SMILESCS(=O)(=O)C1=CC=CC2NCCCC12
InChIInChI=1S/C10H15NO2S/c1-14(12,13)10-6-2-5-9-8(10)4-3-7-11-9/h2,5-6,8-9,11H,3-4,7H2,1H3
InChIKeyMRTRPEBQMVOWAC-UHFFFAOYSA-N
MW213.30 g/mol
LogP0.85
Rot. Bonds1

About 5-methylsulfonyl-1,2,3,4,4a,8a-hexahydroquinoline

5-methylsulfonyl-1,2,3,4,4a,8a-hexahydroquinoline (PubChem CID 71131093) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 5-methylsulfonyl-1,2,3,4,4a,8a-hexahydroquinoline.

Molecular Properties

Compound Name5-methylsulfonyl-1,2,3,4,4a,8a-hexahydroquinoline
PubChem CID71131093
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name5-methylsulfonyl-1,2,3,4,4a,8a-hexahydroquinoline
SMILESCS(=O)(=O)C1=CC=CC2NCCCC12
InChIInChI=1S/C10H15NO2S/c1-14(12,13)10-6-2-5-9-8(10)4-3-7-11-9/h2,5-6,8-9,11H,3-4,7H2,1H3
InChIKeyMRTRPEBQMVOWAC-UHFFFAOYSA-N
XLogP0.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-1,2,3,4,4a,8a-hexahydroquinoline?
The IUPAC name of 5-methylsulfonyl-1,2,3,4,4a,8a-hexahydroquinoline (CID 71131093) is 5-methylsulfonyl-1,2,3,4,4a,8a-hexahydroquinoline.
What is the SMILES notation for 5-methylsulfonyl-1,2,3,4,4a,8a-hexahydroquinoline?
The canonical SMILES for 5-methylsulfonyl-1,2,3,4,4a,8a-hexahydroquinoline is CS(=O)(=O)C1=CC=CC2NCCCC12.
What is the InChIKey of 5-methylsulfonyl-1,2,3,4,4a,8a-hexahydroquinoline?
The InChIKey is MRTRPEBQMVOWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-14(12,13)10-6-2-5-9-8(10)4-3-7-11-9/h2,5-6,8-9,11H,3-4,7H2,1H3.
What are the key properties of 5-methylsulfonyl-1,2,3,4,4a,8a-hexahydroquinoline?
5-methylsulfonyl-1,2,3,4,4a,8a-hexahydroquinoline has a molecular weight of 213.30 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-1,2,3,4,4a,8a-hexahydroquinoline is sourced from PubChem (CID 71131093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).