2-naphthalen-2-ylsulfanylhexanoic acid

C16H18O2S — CID 113373513

IUPAC2-naphthalen-2-ylsulfanylhexanoic acid
SMILESCCCCC(Sc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C16H18O2S/c1-2-3-8-15(16(17)18)19-14-10-9-12-6-4-5-7-13(12)11-14/h4-7,9-11,15H,2-3,8H2,1H3,(H,17,18)
InChIKeyGQOFVAAZSUBQNA-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.58
Rot. Bonds6

About 2-naphthalen-2-ylsulfanylhexanoic acid

2-naphthalen-2-ylsulfanylhexanoic acid (PubChem CID 113373513) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is 2-naphthalen-2-ylsulfanylhexanoic acid.

Molecular Properties

Compound Name2-naphthalen-2-ylsulfanylhexanoic acid
PubChem CID113373513
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Name2-naphthalen-2-ylsulfanylhexanoic acid
SMILESCCCCC(Sc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C16H18O2S/c1-2-3-8-15(16(17)18)19-14-10-9-12-6-4-5-7-13(12)11-14/h4-7,9-11,15H,2-3,8H2,1H3,(H,17,18)
InChIKeyGQOFVAAZSUBQNA-UHFFFAOYSA-N
XLogP4.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenylsulfanylheptanoic acid
CID 57359587
2-phenylsulfanyltetradecanoic acid
CID 15555175
(2R)-2-(4-methoxyphenyl)sulfanyloctanoic acid
CID 129386650
(2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid
CID 54439780
methyl 5-naphthalen-2-ylsulfanyl-6-oxoheptanoate
CID 19877611
ethyl 2-hydroxy-2-naphthalen-2-ylsulfanylacetate
CID 71387535
methyl 2-phenylsulfanylhexanoate
CID 12957041
2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
CID 23047903
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride
CID 88804902
2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid
CID 21388438
methyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate
CID 19877603
2-aminohexanoic acid;2-amino-3-naphthalen-2-ylpropanoic acid
CID 67173075

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-ylsulfanylhexanoic acid?
The IUPAC name of 2-naphthalen-2-ylsulfanylhexanoic acid (CID 113373513) is 2-naphthalen-2-ylsulfanylhexanoic acid.
What is the SMILES notation for 2-naphthalen-2-ylsulfanylhexanoic acid?
The canonical SMILES for 2-naphthalen-2-ylsulfanylhexanoic acid is CCCCC(Sc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 2-naphthalen-2-ylsulfanylhexanoic acid?
The InChIKey is GQOFVAAZSUBQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S/c1-2-3-8-15(16(17)18)19-14-10-9-12-6-4-5-7-13(12)11-14/h4-7,9-11,15H,2-3,8H2,1H3,(H,17,18).
What are the key properties of 2-naphthalen-2-ylsulfanylhexanoic acid?
2-naphthalen-2-ylsulfanylhexanoic acid has a molecular weight of 274.38 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-ylsulfanylhexanoic acid is sourced from PubChem (CID 113373513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).