4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate

C20H38O2S3 — CID 141375827

IUPAC4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate
SMILESCCCCCCCCCCCCSC(=S)SCCCCOC(=O)CC
InChIInChI=1S/C20H38O2S3/c1-3-5-6-7-8-9-10-11-12-14-17-24-20(23)25-18-15-13-16-22-19(21)4-2/h3-18H2,1-2H3
InChIKeyIWGHJIYWRFGQLS-UHFFFAOYSA-N
MW406.72 g/mol
LogP7.39
Rot. Bonds17

About 4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate

4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate (PubChem CID 141375827) has the molecular formula C20H38O2S3 and a molecular weight of 406.72 g/mol. Its IUPAC name is 4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate.

Molecular Properties

Compound Name4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate
PubChem CID141375827
Molecular FormulaC20H38O2S3
Molecular Weight406.72 g/mol
Exact Mass406.20
IUPAC Name4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate
SMILESCCCCCCCCCCCCSC(=S)SCCCCOC(=O)CC
InChIInChI=1S/C20H38O2S3/c1-3-5-6-7-8-9-10-11-12-14-17-24-20(23)25-18-15-13-16-22-19(21)4-2/h3-18H2,1-2H3
InChIKeyIWGHJIYWRFGQLS-UHFFFAOYSA-N
XLogP7.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.72
LogP ≤ 57.39
H-Bond Donors ≤ 50
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

pentyl propanoate;hydrofluoride
CID 174645674
octyl propanoate;propanoic acid
CID 87090257
14-propanoyloxytetradecyl propanoate
CID 100931915
O-octyl octylsulfanylmethanethioate
CID 5142489
azane;dodecyl propanoate;propanoic acid
CID 87327250
O-tridecyl tridecylsulfanylmethanethioate
CID 138471663
[(E)-hexadec-5-enyl] propanoate
CID 23434883
2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate
CID 158250624
octyl 2-hydroxy-4-octylsulfanyl-4-oxobutanoate
CID 88605725
butane-2,3-diol;pentyl propanoate
CID 21327819
6-isothiocyanatohexyl propanoate
CID 144983698
CID 5483976
CID 5483976

Frequently Asked Questions

What is the IUPAC name of 4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate?
The IUPAC name of 4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate (CID 141375827) is 4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate.
What is the SMILES notation for 4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate?
The canonical SMILES for 4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate is CCCCCCCCCCCCSC(=S)SCCCCOC(=O)CC.
What is the InChIKey of 4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate?
The InChIKey is IWGHJIYWRFGQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2S3/c1-3-5-6-7-8-9-10-11-12-14-17-24-20(23)25-18-15-13-16-22-19(21)4-2/h3-18H2,1-2H3.
What are the key properties of 4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate?
4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate has a molecular weight of 406.72 g/mol, XLogP of 7.39, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate is sourced from PubChem (CID 141375827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).