2-dodecylsulfanyl-2-thiophen-3-ylacetic acid

C18H30O2S2 — CID 70855199

IUPAC2-dodecylsulfanyl-2-thiophen-3-ylacetic acid
SMILESCCCCCCCCCCCCSC(C(=O)O)c1ccsc1
InChIInChI=1S/C18H30O2S2/c1-2-3-4-5-6-7-8-9-10-11-13-22-17(18(19)20)16-12-14-21-15-16/h12,14-15,17H,2-11,13H2,1H3,(H,19,20)
InChIKeyAJEBMFYBOOPSBM-UHFFFAOYSA-N
MW342.57 g/mol
LogP6.53
Rot. Bonds14

About 2-dodecylsulfanyl-2-thiophen-3-ylacetic acid

2-dodecylsulfanyl-2-thiophen-3-ylacetic acid (PubChem CID 70855199) has the molecular formula C18H30O2S2 and a molecular weight of 342.57 g/mol. Its IUPAC name is 2-dodecylsulfanyl-2-thiophen-3-ylacetic acid.

Molecular Properties

Compound Name2-dodecylsulfanyl-2-thiophen-3-ylacetic acid
PubChem CID70855199
Molecular FormulaC18H30O2S2
Molecular Weight342.57 g/mol
Exact Mass342.17
IUPAC Name2-dodecylsulfanyl-2-thiophen-3-ylacetic acid
SMILESCCCCCCCCCCCCSC(C(=O)O)c1ccsc1
InChIInChI=1S/C18H30O2S2/c1-2-3-4-5-6-7-8-9-10-11-13-22-17(18(19)20)16-12-14-21-15-16/h12,14-15,17H,2-11,13H2,1H3,(H,19,20)
InChIKeyAJEBMFYBOOPSBM-UHFFFAOYSA-N
XLogP6.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(butylamino)-2-thiophen-3-ylacetic acid
CID 84748440
3-dodecan-6-ylthiophene
CID 129156957
3-tetracosan-12-ylthiophene
CID 175257846
(2S)-2-hexylsulfanyl-2-(4-propan-2-ylphenyl)acetamide
CID 124673154
2-thiophen-3-ylpropanoic acid;hydrochloride
CID 67842901
disodium;3-octan-4-ylthiophene;phthalate
CID 175330983
N-(1-thiophen-3-ylethyl)decan-1-amine
CID 63491588
2-dotriacontylsulfanylpropanoic acid
CID 175148208
3-hexan-2-ylthiophene
CID 18454785
1-thiophen-3-ylhexan-1-amine;hydrochloride
CID 86262846
2-(3-methoxypropylsulfanyl)-2-phenylacetic acid
CID 63857542
2-undecylsulfanylbutanoic acid
CID 175534549

Frequently Asked Questions

What is the IUPAC name of 2-dodecylsulfanyl-2-thiophen-3-ylacetic acid?
The IUPAC name of 2-dodecylsulfanyl-2-thiophen-3-ylacetic acid (CID 70855199) is 2-dodecylsulfanyl-2-thiophen-3-ylacetic acid.
What is the SMILES notation for 2-dodecylsulfanyl-2-thiophen-3-ylacetic acid?
The canonical SMILES for 2-dodecylsulfanyl-2-thiophen-3-ylacetic acid is CCCCCCCCCCCCSC(C(=O)O)c1ccsc1.
What is the InChIKey of 2-dodecylsulfanyl-2-thiophen-3-ylacetic acid?
The InChIKey is AJEBMFYBOOPSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2S2/c1-2-3-4-5-6-7-8-9-10-11-13-22-17(18(19)20)16-12-14-21-15-16/h12,14-15,17H,2-11,13H2,1H3,(H,19,20).
What are the key properties of 2-dodecylsulfanyl-2-thiophen-3-ylacetic acid?
2-dodecylsulfanyl-2-thiophen-3-ylacetic acid has a molecular weight of 342.57 g/mol, XLogP of 6.53, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanyl-2-thiophen-3-ylacetic acid is sourced from PubChem (CID 70855199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).