2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid

C15H20O5S — CID 139705844

IUPAC2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid
SMILESCOc1ccc(SCCCCC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H20O5S/c1-20-12-5-7-13(8-6-12)21-9-3-2-4-11(15(18)19)10-14(16)17/h5-8,11H,2-4,9-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyFMEIDWMPRVEPGQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.13
Rot. Bonds10

About 2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid

2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid (PubChem CID 139705844) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid
PubChem CID139705844
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid
SMILESCOc1ccc(SCCCCC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H20O5S/c1-20-12-5-7-13(8-6-12)21-9-3-2-4-11(15(18)19)10-14(16)17/h5-8,11H,2-4,9-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyFMEIDWMPRVEPGQ-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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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Related Compounds

2-[3-(4-methoxyphenyl)propyl]butanedioic acid
CID 54505508
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
2-[2-(4-methoxyphenyl)sulfanylethyl-nitrosoamino]propanoic acid
CID 589193
4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218767
4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid
CID 62479128
1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate
CID 70396205
4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid
CID 158882439
2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid
CID 43241779
N-benzhydryl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41486489
3-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]propanamide
CID 34317979

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid?
The IUPAC name of 2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid (CID 139705844) is 2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid?
The canonical SMILES for 2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid is COc1ccc(SCCCCC(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid?
The InChIKey is FMEIDWMPRVEPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-20-12-5-7-13(8-6-12)21-9-3-2-4-11(15(18)19)10-14(16)17/h5-8,11H,2-4,9-10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid?
2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid has a molecular weight of 312.39 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid is sourced from PubChem (CID 139705844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).