methyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate

C18H20O3S — CID 19877611

IUPACmethyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate
SMILESCOC(=O)CCCC(Sc1ccc2ccccc2c1)C(C)=O
InChIInChI=1S/C18H20O3S/c1-13(19)17(8-5-9-18(20)21-2)22-16-11-10-14-6-3-4-7-15(14)12-16/h3-4,6-7,10-12,17H,5,8-9H2,1-2H3
InChIKeyLWGQJQQOXTYSPD-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.23
Rot. Bonds7

About methyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate

methyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate (PubChem CID 19877611) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is methyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate.

Molecular Properties

Compound Namemethyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate
PubChem CID19877611
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Namemethyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate
SMILESCOC(=O)CCCC(Sc1ccc2ccccc2c1)C(C)=O
InChIInChI=1S/C18H20O3S/c1-13(19)17(8-5-9-18(20)21-2)22-16-11-10-14-6-3-4-7-15(14)12-16/h3-4,6-7,10-12,17H,5,8-9H2,1-2H3
InChIKeyLWGQJQQOXTYSPD-UHFFFAOYSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate
CID 19877603
methyl 4-hydroxyimino-3-naphthalen-2-ylsulfanylpentanoate
CID 139689062
methyl 6-naphthalen-2-ylsulfanylhexanoate
CID 135366329
2-naphthalen-2-ylsulfanylhexanoic acid
CID 113373513
methyl 5-(methoxyamino)-4-naphthalen-2-ylsulfanylhex-4-enoate
CID 57132417
methyl (5Z)-5-methoxyimino-4-(6-methoxynaphthalen-2-yl)sulfanylhexanoate
CID 19877636
methyl 5,5-diphenylpentanoate
CID 10923549
(2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid
CID 54439780
methyl 4-(methoxyamino)-5-naphthalen-2-ylsulfanylpent-4-enoate
CID 57248264
methyl 5-(naphthalene-2-carbonylamino)pentanoate
CID 42598707
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922

Frequently Asked Questions

What is the IUPAC name of methyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate?
The IUPAC name of methyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate (CID 19877611) is methyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate.
What is the SMILES notation for methyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate?
The canonical SMILES for methyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate is COC(=O)CCCC(Sc1ccc2ccccc2c1)C(C)=O.
What is the InChIKey of methyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate?
The InChIKey is LWGQJQQOXTYSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-13(19)17(8-5-9-18(20)21-2)22-16-11-10-14-6-3-4-7-15(14)12-16/h3-4,6-7,10-12,17H,5,8-9H2,1-2H3.
What are the key properties of methyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate?
methyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate has a molecular weight of 316.42 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate is sourced from PubChem (CID 19877611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).