2-[2-(1-carboxypropan-2-ylsulfanyl)-5-methylphenyl]sulfanyldodecanoic acid

C23H36O4S2 — CID 67824821

IUPAC2-[2-(1-carboxypropan-2-ylsulfanyl)-5-methylphenyl]sulfanyldodecanoic acid
SMILESCCCCCCCCCCC(Sc1cc(C)ccc1SC(C)CC(=O)O)C(=O)O
InChIInChI=1S/C23H36O4S2/c1-4-5-6-7-8-9-10-11-12-20(23(26)27)29-21-15-17(2)13-14-19(21)28-18(3)16-22(24)25/h13-15,18,20H,4-12,16H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyDHAYKOYTDSYULS-UHFFFAOYSA-N
MW440.67 g/mol
LogP7.03
Rot. Bonds16

About 2-[2-(1-carboxypropan-2-ylsulfanyl)-5-methylphenyl]sulfanyldodecanoic acid

2-[2-(1-carboxypropan-2-ylsulfanyl)-5-methylphenyl]sulfanyldodecanoic acid (PubChem CID 67824821) has the molecular formula C23H36O4S2 and a molecular weight of 440.67 g/mol. Its IUPAC name is 2-[2-(1-carboxypropan-2-ylsulfanyl)-5-methylphenyl]sulfanyldodecanoic acid.

Molecular Properties

Compound Name2-[2-(1-carboxypropan-2-ylsulfanyl)-5-methylphenyl]sulfanyldodecanoic acid
PubChem CID67824821
Molecular FormulaC23H36O4S2
Molecular Weight440.67 g/mol
Exact Mass440.21
IUPAC Name2-[2-(1-carboxypropan-2-ylsulfanyl)-5-methylphenyl]sulfanyldodecanoic acid
SMILESCCCCCCCCCCC(Sc1cc(C)ccc1SC(C)CC(=O)O)C(=O)O
InChIInChI=1S/C23H36O4S2/c1-4-5-6-7-8-9-10-11-12-20(23(26)27)29-21-15-17(2)13-14-19(21)28-18(3)16-22(24)25/h13-15,18,20H,4-12,16H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyDHAYKOYTDSYULS-UHFFFAOYSA-N
XLogP7.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 57.03
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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Related Compounds

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CID 14264292
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CID 21388438
2-phenylsulfanylheptanoic acid
CID 57359587
(2R)-2-(4-methoxyphenyl)sulfanyloctanoic acid
CID 129386650
1-methyl-4-octan-2-ylsulfanylbenzene
CID 14067707
2-butylsulfanyl-1-(2-hydroxy-5-methylphenyl)octan-1-one
CID 5188497
2-(disulfanyl)undecanoic acid
CID 141134251
3-dodecylsulfanyl-4-(3-methylanilino)-4-oxobutanoic acid
CID 22889843
3-hydroxytetracosanoic acid
CID 5312781
(3S)-3-methylhexadecanoic acid
CID 54227409
3-methylnonadecanoic acid
CID 13392624

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-carboxypropan-2-ylsulfanyl)-5-methylphenyl]sulfanyldodecanoic acid?
The IUPAC name of 2-[2-(1-carboxypropan-2-ylsulfanyl)-5-methylphenyl]sulfanyldodecanoic acid (CID 67824821) is 2-[2-(1-carboxypropan-2-ylsulfanyl)-5-methylphenyl]sulfanyldodecanoic acid.
What is the SMILES notation for 2-[2-(1-carboxypropan-2-ylsulfanyl)-5-methylphenyl]sulfanyldodecanoic acid?
The canonical SMILES for 2-[2-(1-carboxypropan-2-ylsulfanyl)-5-methylphenyl]sulfanyldodecanoic acid is CCCCCCCCCCC(Sc1cc(C)ccc1SC(C)CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(1-carboxypropan-2-ylsulfanyl)-5-methylphenyl]sulfanyldodecanoic acid?
The InChIKey is DHAYKOYTDSYULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4S2/c1-4-5-6-7-8-9-10-11-12-20(23(26)27)29-21-15-17(2)13-14-19(21)28-18(3)16-22(24)25/h13-15,18,20H,4-12,16H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 2-[2-(1-carboxypropan-2-ylsulfanyl)-5-methylphenyl]sulfanyldodecanoic acid?
2-[2-(1-carboxypropan-2-ylsulfanyl)-5-methylphenyl]sulfanyldodecanoic acid has a molecular weight of 440.67 g/mol, XLogP of 7.03, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-carboxypropan-2-ylsulfanyl)-5-methylphenyl]sulfanyldodecanoic acid is sourced from PubChem (CID 67824821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).