2-naphthalen-1-ylsulfanylacetic acid

C12H10O2S — CID 575607

IUPAC2-naphthalen-1-ylsulfanylacetic acid
SMILESO=C(O)CSc1cccc2ccccc12
InChIInChI=1S/C12H10O2S/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)
InChIKeyPIQCZHHPDSYZPP-UHFFFAOYSA-N
MW218.28 g/mol
LogP3.02
Rot. Bonds3

About 2-naphthalen-1-ylsulfanylacetic acid

2-naphthalen-1-ylsulfanylacetic acid (PubChem CID 575607) has the molecular formula C12H10O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-naphthalen-1-ylsulfanylacetic acid.

Molecular Properties

Compound Name2-naphthalen-1-ylsulfanylacetic acid
PubChem CID575607
Molecular FormulaC12H10O2S
Molecular Weight218.28 g/mol
Exact Mass218.04
IUPAC Name2-naphthalen-1-ylsulfanylacetic acid
SMILESO=C(O)CSc1cccc2ccccc12
InChIInChI=1S/C12H10O2S/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)
InChIKeyPIQCZHHPDSYZPP-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-ylsulfanylacetic acid?
The IUPAC name of 2-naphthalen-1-ylsulfanylacetic acid (CID 575607) is 2-naphthalen-1-ylsulfanylacetic acid.
What is the SMILES notation for 2-naphthalen-1-ylsulfanylacetic acid?
The canonical SMILES for 2-naphthalen-1-ylsulfanylacetic acid is O=C(O)CSc1cccc2ccccc12.
What is the InChIKey of 2-naphthalen-1-ylsulfanylacetic acid?
The InChIKey is PIQCZHHPDSYZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14).
What are the key properties of 2-naphthalen-1-ylsulfanylacetic acid?
2-naphthalen-1-ylsulfanylacetic acid has a molecular weight of 218.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-ylsulfanylacetic acid is sourced from PubChem (CID 575607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).