4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid

C23H32O4S2 — CID 18954428

IUPAC4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid
SMILESCCCCCCc1ccc(C#CC(SCCCC(=O)O)SCCCC(=O)O)cc1
InChIInChI=1S/C23H32O4S2/c1-2-3-4-5-8-19-11-13-20(14-12-19)15-16-23(28-17-6-9-21(24)25)29-18-7-10-22(26)27/h11-14,23H,2-10,17-18H2,1H3,(H,24,25)(H,26,27)
InChIKeyZNFQUWGATNEBAI-UHFFFAOYSA-N
MW436.64 g/mol
LogP5.68
Rot. Bonds15

About 4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid

4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid (PubChem CID 18954428) has the molecular formula C23H32O4S2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid
PubChem CID18954428
Molecular FormulaC23H32O4S2
Molecular Weight436.64 g/mol
Exact Mass436.17
IUPAC Name4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid
SMILESCCCCCCc1ccc(C#CC(SCCCC(=O)O)SCCCC(=O)O)cc1
InChIInChI=1S/C23H32O4S2/c1-2-3-4-5-8-19-11-13-20(14-12-19)15-16-23(28-17-6-9-21(24)25)29-18-7-10-22(26)27/h11-14,23H,2-10,17-18H2,1H3,(H,24,25)(H,26,27)
InChIKeyZNFQUWGATNEBAI-UHFFFAOYSA-N
XLogP5.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 19790521
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4-(4-heptylphenyl)-4-oxobutanoic acid
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CID 167507380
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one
CID 20673193
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid
CID 154693938
1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19425004
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid?
The IUPAC name of 4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid (CID 18954428) is 4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid is CCCCCCc1ccc(C#CC(SCCCC(=O)O)SCCCC(=O)O)cc1.
What is the InChIKey of 4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid?
The InChIKey is ZNFQUWGATNEBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4S2/c1-2-3-4-5-8-19-11-13-20(14-12-19)15-16-23(28-17-6-9-21(24)25)29-18-7-10-22(26)27/h11-14,23H,2-10,17-18H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid?
4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid has a molecular weight of 436.64 g/mol, XLogP of 5.68, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid is sourced from PubChem (CID 18954428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).