methyl 6-naphthalen-2-ylsulfanylhexanoate

C17H20O2S — CID 135366329

IUPACmethyl 6-naphthalen-2-ylsulfanylhexanoate
SMILESCOC(=O)CCCCCSc1ccc2ccccc2c1
InChIInChI=1S/C17H20O2S/c1-19-17(18)9-3-2-6-12-20-16-11-10-14-7-4-5-8-15(14)13-16/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3
InChIKeyDFPPGGUKNSCKHH-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.67
Rot. Bonds7

About methyl 6-naphthalen-2-ylsulfanylhexanoate

methyl 6-naphthalen-2-ylsulfanylhexanoate (PubChem CID 135366329) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is methyl 6-naphthalen-2-ylsulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-naphthalen-2-ylsulfanylhexanoate
PubChem CID135366329
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Namemethyl 6-naphthalen-2-ylsulfanylhexanoate
SMILESCOC(=O)CCCCCSc1ccc2ccccc2c1
InChIInChI=1S/C17H20O2S/c1-19-17(18)9-3-2-6-12-20-16-11-10-14-7-4-5-8-15(14)13-16/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3
InChIKeyDFPPGGUKNSCKHH-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(4-hydroxyphenyl)sulfanylhexanoate
CID 135365803
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
methyl 7-(4-aminophenyl)sulfanylheptanoate
CID 118515669
methyl 6-(4-fluorophenyl)sulfanylhexanoate
CID 135365967
5-naphthalen-2-ylsulfanylpentanehydrazide
CID 55213311
methyl 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetate
CID 54406942
methyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate
CID 19877611
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate
CID 54377298
ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate
CID 144961973
methyl 4-(3-acetylphenyl)sulfanylbutanoate
CID 64661097
2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid
CID 155672864

Frequently Asked Questions

What is the IUPAC name of methyl 6-naphthalen-2-ylsulfanylhexanoate?
The IUPAC name of methyl 6-naphthalen-2-ylsulfanylhexanoate (CID 135366329) is methyl 6-naphthalen-2-ylsulfanylhexanoate.
What is the SMILES notation for methyl 6-naphthalen-2-ylsulfanylhexanoate?
The canonical SMILES for methyl 6-naphthalen-2-ylsulfanylhexanoate is COC(=O)CCCCCSc1ccc2ccccc2c1.
What is the InChIKey of methyl 6-naphthalen-2-ylsulfanylhexanoate?
The InChIKey is DFPPGGUKNSCKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S/c1-19-17(18)9-3-2-6-12-20-16-11-10-14-7-4-5-8-15(14)13-16/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3.
What are the key properties of methyl 6-naphthalen-2-ylsulfanylhexanoate?
methyl 6-naphthalen-2-ylsulfanylhexanoate has a molecular weight of 288.41 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-naphthalen-2-ylsulfanylhexanoate is sourced from PubChem (CID 135366329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).