methyl (3-phenylsulfanylquinolin-2-yl) carbonate

C17H13NO3S — CID 10781333

IUPACmethyl (3-phenylsulfanylquinolin-2-yl) carbonate
SMILESCOC(=O)Oc1nc2ccccc2cc1Sc1ccccc1
InChIInChI=1S/C17H13NO3S/c1-20-17(19)21-16-15(22-13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)18-16/h2-11H,1H3
InChIKeyUEZALJJBQDQFGX-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.53
Rot. Bonds3

About methyl (3-phenylsulfanylquinolin-2-yl) carbonate

methyl (3-phenylsulfanylquinolin-2-yl) carbonate (PubChem CID 10781333) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl (3-phenylsulfanylquinolin-2-yl) carbonate.

Molecular Properties

Compound Namemethyl (3-phenylsulfanylquinolin-2-yl) carbonate
PubChem CID10781333
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Namemethyl (3-phenylsulfanylquinolin-2-yl) carbonate
SMILESCOC(=O)Oc1nc2ccccc2cc1Sc1ccccc1
InChIInChI=1S/C17H13NO3S/c1-20-17(19)21-16-15(22-13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)18-16/h2-11H,1H3
InChIKeyUEZALJJBQDQFGX-UHFFFAOYSA-N
XLogP4.53
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3-phenylsulfanylquinolin-2-yl) carbonate?
The IUPAC name of methyl (3-phenylsulfanylquinolin-2-yl) carbonate (CID 10781333) is methyl (3-phenylsulfanylquinolin-2-yl) carbonate.
What is the SMILES notation for methyl (3-phenylsulfanylquinolin-2-yl) carbonate?
The canonical SMILES for methyl (3-phenylsulfanylquinolin-2-yl) carbonate is COC(=O)Oc1nc2ccccc2cc1Sc1ccccc1.
What is the InChIKey of methyl (3-phenylsulfanylquinolin-2-yl) carbonate?
The InChIKey is UEZALJJBQDQFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-20-17(19)21-16-15(22-13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)18-16/h2-11H,1H3.
What are the key properties of methyl (3-phenylsulfanylquinolin-2-yl) carbonate?
methyl (3-phenylsulfanylquinolin-2-yl) carbonate has a molecular weight of 311.36 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3-phenylsulfanylquinolin-2-yl) carbonate is sourced from PubChem (CID 10781333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).