2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid

C14H14O2S — CID 43538170

IUPAC2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
SMILESCC(CSc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C14H14O2S/c1-10(14(15)16)9-17-13-7-6-11-4-2-3-5-12(11)8-13/h2-8,10H,9H2,1H3,(H,15,16)
InChIKeyCNDOMYMQHSYYMK-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.65
Rot. Bonds4

About 2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid

2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid (PubChem CID 43538170) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
PubChem CID43538170
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
SMILESCC(CSc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C14H14O2S/c1-10(14(15)16)9-17-13-7-6-11-4-2-3-5-12(11)8-13/h2-8,10H,9H2,1H3,(H,15,16)
InChIKeyCNDOMYMQHSYYMK-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-bis(naphthalen-2-ylsulfanyl)propan-2-ol
CID 70684265
(2R,3R)-1,4-bis(naphthalen-2-ylsulfanyl)butane-2,3-diol
CID 101186685
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
2-methyl-3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid
CID 119228669
3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid
CID 43538137
(3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid
CID 124637826
(4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid
CID 67898122
2-hydroxy-4-methyl-3-(naphthalen-2-ylsulfanylmethyl)-2-(phosphorosomethyl)pentanoic acid
CID 154287678
2-[2-(bromomethyl)-3-methylbutyl]sulfanylnaphthalene
CID 65011948
1-(2-methoxyethoxy)-3-naphthalen-2-ylsulfanylpropan-2-ol
CID 106992405
3-(4-ethoxy-3-fluorophenyl)sulfanyl-2-methylpropanoic acid
CID 116852954
2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid
CID 64916743

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid (CID 43538170) is 2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid is CC(CSc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid?
The InChIKey is CNDOMYMQHSYYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c1-10(14(15)16)9-17-13-7-6-11-4-2-3-5-12(11)8-13/h2-8,10H,9H2,1H3,(H,15,16).
What are the key properties of 2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid?
2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid has a molecular weight of 246.33 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 43538170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).