2-(methylsulfanylmethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one

C14H25NOS — CID 70441989

IUPAC2-(methylsulfanylmethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one
SMILESCCCN1C(CSC)CCC2CC(=O)CCC21
InChIInChI=1S/C14H25NOS/c1-3-8-15-12(10-17-2)5-4-11-9-13(16)6-7-14(11)15/h11-12,14H,3-10H2,1-2H3
InChIKeySHLOCLJOSJRXSI-UHFFFAOYSA-N
MW255.43 g/mol
LogP2.96
Rot. Bonds4

About 2-(methylsulfanylmethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one

2-(methylsulfanylmethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one (PubChem CID 70441989) has the molecular formula C14H25NOS and a molecular weight of 255.43 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one
PubChem CID70441989
Molecular FormulaC14H25NOS
Molecular Weight255.43 g/mol
Exact Mass255.17
IUPAC Name2-(methylsulfanylmethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one
SMILESCCCN1C(CSC)CCC2CC(=O)CCC21
InChIInChI=1S/C14H25NOS/c1-3-8-15-12(10-17-2)5-4-11-9-13(16)6-7-14(11)15/h11-12,14H,3-10H2,1-2H3
InChIKeySHLOCLJOSJRXSI-UHFFFAOYSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one?
The IUPAC name of 2-(methylsulfanylmethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one (CID 70441989) is 2-(methylsulfanylmethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one.
What is the SMILES notation for 2-(methylsulfanylmethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one?
The canonical SMILES for 2-(methylsulfanylmethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one is CCCN1C(CSC)CCC2CC(=O)CCC21.
What is the InChIKey of 2-(methylsulfanylmethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one?
The InChIKey is SHLOCLJOSJRXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NOS/c1-3-8-15-12(10-17-2)5-4-11-9-13(16)6-7-14(11)15/h11-12,14H,3-10H2,1-2H3.
What are the key properties of 2-(methylsulfanylmethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one?
2-(methylsulfanylmethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one has a molecular weight of 255.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one is sourced from PubChem (CID 70441989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).