4-cyano-4-[dodecylsulfanyl(thiophen-2-yl)methyl]sulfanylpentanoic acid

C23H37NO2S3 — CID 175045673

IUPAC4-cyano-4-[dodecylsulfanyl(thiophen-2-yl)methyl]sulfanylpentanoic acid
SMILESCCCCCCCCCCCCSC(SC(C)(C#N)CCC(=O)O)c1cccs1
InChIInChI=1S/C23H37NO2S3/c1-3-4-5-6-7-8-9-10-11-12-17-28-22(20-14-13-18-27-20)29-23(2,19-24)16-15-21(25)26/h13-14,18,22H,3-12,15-17H2,1-2H3,(H,25,26)
InChIKeyAXWNWVSAGPEISV-UHFFFAOYSA-N
MW455.76 g/mol
LogP8.28
Rot. Bonds18

About 4-cyano-4-[dodecylsulfanyl(thiophen-2-yl)methyl]sulfanylpentanoic acid

4-cyano-4-[dodecylsulfanyl(thiophen-2-yl)methyl]sulfanylpentanoic acid (PubChem CID 175045673) has the molecular formula C23H37NO2S3 and a molecular weight of 455.76 g/mol. Its IUPAC name is 4-cyano-4-[dodecylsulfanyl(thiophen-2-yl)methyl]sulfanylpentanoic acid.

Molecular Properties

Compound Name4-cyano-4-[dodecylsulfanyl(thiophen-2-yl)methyl]sulfanylpentanoic acid
PubChem CID175045673
Molecular FormulaC23H37NO2S3
Molecular Weight455.76 g/mol
Exact Mass455.20
IUPAC Name4-cyano-4-[dodecylsulfanyl(thiophen-2-yl)methyl]sulfanylpentanoic acid
SMILESCCCCCCCCCCCCSC(SC(C)(C#N)CCC(=O)O)c1cccs1
InChIInChI=1S/C23H37NO2S3/c1-3-4-5-6-7-8-9-10-11-12-17-28-22(20-14-13-18-27-20)29-23(2,19-24)16-15-21(25)26/h13-14,18,22H,3-12,15-17H2,1-2H3,(H,25,26)
InChIKeyAXWNWVSAGPEISV-UHFFFAOYSA-N
XLogP8.28
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.76
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid
CID 141377710
2-(1-decylsulfanyl-3-phenylsulfanylprop-2-ynyl)thiophene
CID 53495840
2-(heptanoylamino)-2-thiophen-2-ylacetic acid
CID 115283757
3-thiophen-2-yloctanoic acid
CID 57187162
4-cyano-4-(phenyltetrasulfanyl)pentanoic acid
CID 172716820
cumene;octanoic acid
CID 174815768
4-methyl-4-phenylsulfanylnonanoic acid
CID 90393356
N-(4-amino-2,3,5,6-tetramethylphenyl)-2-dodecylsulfanyl-2-thiophen-2-ylacetamide
CID 66570995
4-cyano-5-sulfanylidene-4-(thiophen-2-ylmethyl)heptanoic acid
CID 175533038
1-thiophen-2-ylundecan-1-amine
CID 63414388

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-[dodecylsulfanyl(thiophen-2-yl)methyl]sulfanylpentanoic acid?
The IUPAC name of 4-cyano-4-[dodecylsulfanyl(thiophen-2-yl)methyl]sulfanylpentanoic acid (CID 175045673) is 4-cyano-4-[dodecylsulfanyl(thiophen-2-yl)methyl]sulfanylpentanoic acid.
What is the SMILES notation for 4-cyano-4-[dodecylsulfanyl(thiophen-2-yl)methyl]sulfanylpentanoic acid?
The canonical SMILES for 4-cyano-4-[dodecylsulfanyl(thiophen-2-yl)methyl]sulfanylpentanoic acid is CCCCCCCCCCCCSC(SC(C)(C#N)CCC(=O)O)c1cccs1.
What is the InChIKey of 4-cyano-4-[dodecylsulfanyl(thiophen-2-yl)methyl]sulfanylpentanoic acid?
The InChIKey is AXWNWVSAGPEISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO2S3/c1-3-4-5-6-7-8-9-10-11-12-17-28-22(20-14-13-18-27-20)29-23(2,19-24)16-15-21(25)26/h13-14,18,22H,3-12,15-17H2,1-2H3,(H,25,26).
What are the key properties of 4-cyano-4-[dodecylsulfanyl(thiophen-2-yl)methyl]sulfanylpentanoic acid?
4-cyano-4-[dodecylsulfanyl(thiophen-2-yl)methyl]sulfanylpentanoic acid has a molecular weight of 455.76 g/mol, XLogP of 8.28, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-[dodecylsulfanyl(thiophen-2-yl)methyl]sulfanylpentanoic acid is sourced from PubChem (CID 175045673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).