2-hydroxy-2-(3-naphthalen-2-ylpropylsulfanylmethyl)butanedioic acid

C18H20O5S — CID 10712724

IUPAC2-hydroxy-2-(3-naphthalen-2-ylpropylsulfanylmethyl)butanedioic acid
SMILESO=C(O)CC(O)(CSCCCc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C18H20O5S/c19-16(20)11-18(23,17(21)22)12-24-9-3-4-13-7-8-14-5-1-2-6-15(14)10-13/h1-2,5-8,10,23H,3-4,9,11-12H2,(H,19,20)(H,21,22)
InChIKeyYXKAJAQKHGSDOH-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.80
Rot. Bonds9

About 2-hydroxy-2-(3-naphthalen-2-ylpropylsulfanylmethyl)butanedioic acid

2-hydroxy-2-(3-naphthalen-2-ylpropylsulfanylmethyl)butanedioic acid (PubChem CID 10712724) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-hydroxy-2-(3-naphthalen-2-ylpropylsulfanylmethyl)butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-(3-naphthalen-2-ylpropylsulfanylmethyl)butanedioic acid
PubChem CID10712724
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name2-hydroxy-2-(3-naphthalen-2-ylpropylsulfanylmethyl)butanedioic acid
SMILESO=C(O)CC(O)(CSCCCc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C18H20O5S/c19-16(20)11-18(23,17(21)22)12-24-9-3-4-13-7-8-14-5-1-2-6-15(14)10-13/h1-2,5-8,10,23H,3-4,9,11-12H2,(H,19,20)(H,21,22)
InChIKeyYXKAJAQKHGSDOH-UHFFFAOYSA-N
XLogP2.80
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[6-(4-chlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid
CID 102000563
10-naphthalen-2-yldecanoic acid
CID 21478009
(2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid
CID 102000554
ethane;5-naphthalen-2-ylpentan-2-one
CID 177221326
2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid
CID 10597619
2-(11-naphthalen-2-ylundecyl)naphthalene
CID 86035863
2,2-difluoro-4-naphthalen-2-ylbutanoic acid;ethane
CID 144811646
3-(2-naphthalen-2-ylethylamino)propanoic acid
CID 115218333
CID 57459119
CID 57459119
3-(3-phenylpropylsulfanyl)propanoic acid
CID 24691537
CID 173442082
CID 173442082
2-naphthalen-2-ylacetic acid;hydrate
CID 141284527

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(3-naphthalen-2-ylpropylsulfanylmethyl)butanedioic acid?
The IUPAC name of 2-hydroxy-2-(3-naphthalen-2-ylpropylsulfanylmethyl)butanedioic acid (CID 10712724) is 2-hydroxy-2-(3-naphthalen-2-ylpropylsulfanylmethyl)butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-(3-naphthalen-2-ylpropylsulfanylmethyl)butanedioic acid?
The canonical SMILES for 2-hydroxy-2-(3-naphthalen-2-ylpropylsulfanylmethyl)butanedioic acid is O=C(O)CC(O)(CSCCCc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(3-naphthalen-2-ylpropylsulfanylmethyl)butanedioic acid?
The InChIKey is YXKAJAQKHGSDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c19-16(20)11-18(23,17(21)22)12-24-9-3-4-13-7-8-14-5-1-2-6-15(14)10-13/h1-2,5-8,10,23H,3-4,9,11-12H2,(H,19,20)(H,21,22).
What are the key properties of 2-hydroxy-2-(3-naphthalen-2-ylpropylsulfanylmethyl)butanedioic acid?
2-hydroxy-2-(3-naphthalen-2-ylpropylsulfanylmethyl)butanedioic acid has a molecular weight of 348.42 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(3-naphthalen-2-ylpropylsulfanylmethyl)butanedioic acid is sourced from PubChem (CID 10712724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).