4-butan-2-ylsulfanylnaphthalene-1-carboxylic acid

C15H16O2S — CID 114088674

IUPAC4-butan-2-ylsulfanylnaphthalene-1-carboxylic acid
SMILESCCC(C)Sc1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C15H16O2S/c1-3-10(2)18-14-9-8-13(15(16)17)11-6-4-5-7-12(11)14/h4-10H,3H2,1-2H3,(H,16,17)
InChIKeyAYKWXTJRTMFDDF-UHFFFAOYSA-N
MW260.36 g/mol
LogP4.43
Rot. Bonds4

About 4-butan-2-ylsulfanylnaphthalene-1-carboxylic acid

4-butan-2-ylsulfanylnaphthalene-1-carboxylic acid (PubChem CID 114088674) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-butan-2-ylsulfanylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-butan-2-ylsulfanylnaphthalene-1-carboxylic acid
PubChem CID114088674
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Name4-butan-2-ylsulfanylnaphthalene-1-carboxylic acid
SMILESCCC(C)Sc1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C15H16O2S/c1-3-10(2)18-14-9-8-13(15(16)17)11-6-4-5-7-12(11)14/h4-10H,3H2,1-2H3,(H,16,17)
InChIKeyAYKWXTJRTMFDDF-UHFFFAOYSA-N
XLogP4.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-butan-2-ylsulfanyl-5-fluorobenzoic acid
CID 63674866
naphthalene-1,4-dicarboxylic acid;vanadium
CID 175565757
1-butan-2-ylsulfanylnaphthalene
CID 46892889
4-[(4-hydroxynaphthalen-1-yl)disulfanyl]naphthalene-1-carboxylic acid
CID 156822104
2-butan-2-ylsulfanyl-5-nitrobenzoic acid
CID 43176904
2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid
CID 43322728
2-(butan-2-ylsulfonylamino)benzoic acid
CID 70482313
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 16795753
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
naphthalene-1-carboxylic acid;propanoic acid
CID 161134976
1-(4-methylsulfanylnaphthalen-1-yl)propan-1-one
CID 15650188
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylsulfanylnaphthalene-1-carboxylic acid?
The IUPAC name of 4-butan-2-ylsulfanylnaphthalene-1-carboxylic acid (CID 114088674) is 4-butan-2-ylsulfanylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 4-butan-2-ylsulfanylnaphthalene-1-carboxylic acid?
The canonical SMILES for 4-butan-2-ylsulfanylnaphthalene-1-carboxylic acid is CCC(C)Sc1ccc(C(=O)O)c2ccccc12.
What is the InChIKey of 4-butan-2-ylsulfanylnaphthalene-1-carboxylic acid?
The InChIKey is AYKWXTJRTMFDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2S/c1-3-10(2)18-14-9-8-13(15(16)17)11-6-4-5-7-12(11)14/h4-10H,3H2,1-2H3,(H,16,17).
What are the key properties of 4-butan-2-ylsulfanylnaphthalene-1-carboxylic acid?
4-butan-2-ylsulfanylnaphthalene-1-carboxylic acid has a molecular weight of 260.36 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylsulfanylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 114088674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).