4-(4-cyanododecan-4-ylsulfanylcarbothioylsulfanyl)pentanoic acid

C19H33NO2S3 — CID 174813816

IUPAC4-(4-cyanododecan-4-ylsulfanylcarbothioylsulfanyl)pentanoic acid
SMILESCCCCCCCCC(C#N)(CCC)SC(=S)SC(C)CCC(=O)O
InChIInChI=1S/C19H33NO2S3/c1-4-6-7-8-9-10-14-19(15-20,13-5-2)25-18(23)24-16(3)11-12-17(21)22/h16H,4-14H2,1-3H3,(H,21,22)
InChIKeyDMVKQKLFFZGOHG-UHFFFAOYSA-N
MW403.68 g/mol
LogP6.80
Rot. Bonds14

About 4-(4-cyanododecan-4-ylsulfanylcarbothioylsulfanyl)pentanoic acid

4-(4-cyanododecan-4-ylsulfanylcarbothioylsulfanyl)pentanoic acid (PubChem CID 174813816) has the molecular formula C19H33NO2S3 and a molecular weight of 403.68 g/mol. Its IUPAC name is 4-(4-cyanododecan-4-ylsulfanylcarbothioylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-(4-cyanododecan-4-ylsulfanylcarbothioylsulfanyl)pentanoic acid
PubChem CID174813816
Molecular FormulaC19H33NO2S3
Molecular Weight403.68 g/mol
Exact Mass403.17
IUPAC Name4-(4-cyanododecan-4-ylsulfanylcarbothioylsulfanyl)pentanoic acid
SMILESCCCCCCCCC(C#N)(CCC)SC(=S)SC(C)CCC(=O)O
InChIInChI=1S/C19H33NO2S3/c1-4-6-7-8-9-10-14-19(15-20,13-5-2)25-18(23)24-16(3)11-12-17(21)22/h16H,4-14H2,1-3H3,(H,21,22)
InChIKeyDMVKQKLFFZGOHG-UHFFFAOYSA-N
XLogP6.80
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.68
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-dodecan-2-ylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile
CID 87166919
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
3-methyl-2,2-dioctylhexanedioic acid
CID 135359147
4-methylpentanoic acid;octanoic acid
CID 88696485
4-methyltetradecanoic acid
CID 23454322
4-tert-butylundecanoic acid
CID 175010843
docosanoic acid;ethene;hydrate
CID 172812144
4,8,12-trimethylnonadecanoic acid
CID 141295751
4-sulfanyldecanoic acid
CID 57100118
4-bromohexadecanoic acid
CID 164519411
4-(trifluoromethyl)decanoic acid
CID 88597361

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanododecan-4-ylsulfanylcarbothioylsulfanyl)pentanoic acid?
The IUPAC name of 4-(4-cyanododecan-4-ylsulfanylcarbothioylsulfanyl)pentanoic acid (CID 174813816) is 4-(4-cyanododecan-4-ylsulfanylcarbothioylsulfanyl)pentanoic acid.
What is the SMILES notation for 4-(4-cyanododecan-4-ylsulfanylcarbothioylsulfanyl)pentanoic acid?
The canonical SMILES for 4-(4-cyanododecan-4-ylsulfanylcarbothioylsulfanyl)pentanoic acid is CCCCCCCCC(C#N)(CCC)SC(=S)SC(C)CCC(=O)O.
What is the InChIKey of 4-(4-cyanododecan-4-ylsulfanylcarbothioylsulfanyl)pentanoic acid?
The InChIKey is DMVKQKLFFZGOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2S3/c1-4-6-7-8-9-10-14-19(15-20,13-5-2)25-18(23)24-16(3)11-12-17(21)22/h16H,4-14H2,1-3H3,(H,21,22).
What are the key properties of 4-(4-cyanododecan-4-ylsulfanylcarbothioylsulfanyl)pentanoic acid?
4-(4-cyanododecan-4-ylsulfanylcarbothioylsulfanyl)pentanoic acid has a molecular weight of 403.68 g/mol, XLogP of 6.80, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanododecan-4-ylsulfanylcarbothioylsulfanyl)pentanoic acid is sourced from PubChem (CID 174813816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).