4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-5-ethyl-4,5,8-trimethyl-7-(propan-2-ylcarbamoyl)decanoic acid

C33H60N2O3S3 — CID 118486665

IUPAC4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-5-ethyl-4,5,8-trimethyl-7-(propan-2-ylcarbamoyl)decanoic acid
SMILESCCCCCCCCCCCCSC(=S)SC(C)(CC)C(CC(C)(CC)C(C)(C#N)CCC(=O)O)C(=O)NC(C)C
InChIInChI=1S/C33H60N2O3S3/c1-9-12-13-14-15-16-17-18-19-20-23-40-30(39)41-33(8,11-3)27(29(38)35-26(4)5)24-31(6,10-2)32(7,25-34)22-21-28(36)37/h26-27H,9-24H2,1-8H3,(H,35,38)(H,36,37)
InChIKeyRXYCSOBWCHHDFU-UHFFFAOYSA-N
MW629.05 g/mol
LogP10.17
Rot. Bonds23

About 4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-5-ethyl-4,5,8-trimethyl-7-(propan-2-ylcarbamoyl)decanoic acid

4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-5-ethyl-4,5,8-trimethyl-7-(propan-2-ylcarbamoyl)decanoic acid (PubChem CID 118486665) has the molecular formula C33H60N2O3S3 and a molecular weight of 629.05 g/mol. Its IUPAC name is 4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-5-ethyl-4,5,8-trimethyl-7-(propan-2-ylcarbamoyl)decanoic acid.

Molecular Properties

Compound Name4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-5-ethyl-4,5,8-trimethyl-7-(propan-2-ylcarbamoyl)decanoic acid
PubChem CID118486665
Molecular FormulaC33H60N2O3S3
Molecular Weight629.05 g/mol
Exact Mass628.38
IUPAC Name4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-5-ethyl-4,5,8-trimethyl-7-(propan-2-ylcarbamoyl)decanoic acid
SMILESCCCCCCCCCCCCSC(=S)SC(C)(CC)C(CC(C)(CC)C(C)(C#N)CCC(=O)O)C(=O)NC(C)C
InChIInChI=1S/C33H60N2O3S3/c1-9-12-13-14-15-16-17-18-19-20-23-40-30(39)41-33(8,11-3)27(29(38)35-26(4)5)24-31(6,10-2)32(7,25-34)22-21-28(36)37/h26-27H,9-24H2,1-8H3,(H,35,38)(H,36,37)
InChIKeyRXYCSOBWCHHDFU-UHFFFAOYSA-N
XLogP10.17
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.05
LogP ≤ 510.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide
CID 172516712
4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide
CID 172784388
4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid
CID 141377710
2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile
CID 58338919
4-(4-cyanododecan-4-ylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 174813816
4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 118283332
4-cyano-4-dodecylsulfanylcarbothioylsulfanyl-N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]pentanamide
CID 166529774
[4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
CID 89351220
2-dodecylsulfanylcarbonylsulfanyl-5-hydroxy-2-methylpentanenitrile
CID 175842406
2-[[3-carboxy-2-(dodecylsulfanylcarbothioylsulfanylmethyl)-3-methylbutanoyl]amino]ethylazanium
CID 153304881

Frequently Asked Questions

What is the IUPAC name of 4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-5-ethyl-4,5,8-trimethyl-7-(propan-2-ylcarbamoyl)decanoic acid?
The IUPAC name of 4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-5-ethyl-4,5,8-trimethyl-7-(propan-2-ylcarbamoyl)decanoic acid (CID 118486665) is 4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-5-ethyl-4,5,8-trimethyl-7-(propan-2-ylcarbamoyl)decanoic acid.
What is the SMILES notation for 4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-5-ethyl-4,5,8-trimethyl-7-(propan-2-ylcarbamoyl)decanoic acid?
The canonical SMILES for 4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-5-ethyl-4,5,8-trimethyl-7-(propan-2-ylcarbamoyl)decanoic acid is CCCCCCCCCCCCSC(=S)SC(C)(CC)C(CC(C)(CC)C(C)(C#N)CCC(=O)O)C(=O)NC(C)C.
What is the InChIKey of 4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-5-ethyl-4,5,8-trimethyl-7-(propan-2-ylcarbamoyl)decanoic acid?
The InChIKey is RXYCSOBWCHHDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60N2O3S3/c1-9-12-13-14-15-16-17-18-19-20-23-40-30(39)41-33(8,11-3)27(29(38)35-26(4)5)24-31(6,10-2)32(7,25-34)22-21-28(36)37/h26-27H,9-24H2,1-8H3,(H,35,38)(H,36,37).
What are the key properties of 4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-5-ethyl-4,5,8-trimethyl-7-(propan-2-ylcarbamoyl)decanoic acid?
4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-5-ethyl-4,5,8-trimethyl-7-(propan-2-ylcarbamoyl)decanoic acid has a molecular weight of 629.05 g/mol, XLogP of 10.17, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-5-ethyl-4,5,8-trimethyl-7-(propan-2-ylcarbamoyl)decanoic acid is sourced from PubChem (CID 118486665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).