2-[(4-butoxyphenyl)methylsulfanyl]butanedioic acid

C15H20O5S — CID 660627

IUPAC2-[(4-butoxyphenyl)methylsulfanyl]butanedioic acid
SMILESCCCCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H20O5S/c1-2-3-8-20-12-6-4-11(5-7-12)10-21-13(15(18)19)9-14(16)17/h4-7,13H,2-3,8-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyJPOAUGJNFIWTJB-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.03
Rot. Bonds10

About 2-[(4-butoxyphenyl)methylsulfanyl]butanedioic acid

2-[(4-butoxyphenyl)methylsulfanyl]butanedioic acid (PubChem CID 660627) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[(4-butoxyphenyl)methylsulfanyl]butanedioic acid.

Molecular Properties

Compound Name2-[(4-butoxyphenyl)methylsulfanyl]butanedioic acid
PubChem CID660627
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name2-[(4-butoxyphenyl)methylsulfanyl]butanedioic acid
SMILESCCCCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H20O5S/c1-2-3-8-20-12-6-4-11(5-7-12)10-21-13(15(18)19)9-14(16)17/h4-7,13H,2-3,8-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyJPOAUGJNFIWTJB-UHFFFAOYSA-N
XLogP3.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxyphenyl)methylsulfanyl]butanedioic acid?
The IUPAC name of 2-[(4-butoxyphenyl)methylsulfanyl]butanedioic acid (CID 660627) is 2-[(4-butoxyphenyl)methylsulfanyl]butanedioic acid.
What is the SMILES notation for 2-[(4-butoxyphenyl)methylsulfanyl]butanedioic acid?
The canonical SMILES for 2-[(4-butoxyphenyl)methylsulfanyl]butanedioic acid is CCCCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-butoxyphenyl)methylsulfanyl]butanedioic acid?
The InChIKey is JPOAUGJNFIWTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-2-3-8-20-12-6-4-11(5-7-12)10-21-13(15(18)19)9-14(16)17/h4-7,13H,2-3,8-10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(4-butoxyphenyl)methylsulfanyl]butanedioic acid?
2-[(4-butoxyphenyl)methylsulfanyl]butanedioic acid has a molecular weight of 312.39 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxyphenyl)methylsulfanyl]butanedioic acid is sourced from PubChem (CID 660627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).