propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate

C20H38O2S3 — CID 121242326

IUPACpropyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
SMILESCCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)OCCC
InChIInChI=1S/C20H38O2S3/c1-5-7-8-9-10-11-12-13-14-15-17-24-19(23)25-20(3,4)18(21)22-16-6-2/h5-17H2,1-4H3
InChIKeyTYRRGPUXTMXJKR-UHFFFAOYSA-N
MW406.72 g/mol
LogP7.39
Rot. Bonds15

About propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate

propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate (PubChem CID 121242326) has the molecular formula C20H38O2S3 and a molecular weight of 406.72 g/mol. Its IUPAC name is propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namepropyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
PubChem CID121242326
Molecular FormulaC20H38O2S3
Molecular Weight406.72 g/mol
Exact Mass406.20
IUPAC Namepropyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
SMILESCCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)OCCC
InChIInChI=1S/C20H38O2S3/c1-5-7-8-9-10-11-12-13-14-15-17-24-19(23)25-20(3,4)18(21)22-16-6-2/h5-17H2,1-4H3
InChIKeyTYRRGPUXTMXJKR-UHFFFAOYSA-N
XLogP7.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
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

but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 98239886
2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate
CID 101494206
2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 102174547
3-[4-(methylaminomethyl)triazol-1-yl]propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 121316028
3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate
CID 58066845
hexyl 2-methyl-2-propylsulfanylpropanoate
CID 89362808
4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate
CID 141375827
3-azidopropyl 2-methyl-2-tridecanethioylsulfanylpropanoate
CID 175570408
2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 129119303
propyl 2,2-dimethylhexadecanoate
CID 57107993
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682

Frequently Asked Questions

What is the IUPAC name of propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
The IUPAC name of propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate (CID 121242326) is propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate.
What is the SMILES notation for propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
The canonical SMILES for propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate is CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)OCCC.
What is the InChIKey of propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
The InChIKey is TYRRGPUXTMXJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2S3/c1-5-7-8-9-10-11-12-13-14-15-17-24-19(23)25-20(3,4)18(21)22-16-6-2/h5-17H2,1-4H3.
What are the key properties of propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate has a molecular weight of 406.72 g/mol, XLogP of 7.39, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 121242326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).