but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate

C21H38O2S3 — CID 98239886

IUPACbut-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
SMILESC=CCCOC(=O)C(C)(C)SC(=S)SCCCCCCCCCCCC
InChIInChI=1S/C21H38O2S3/c1-5-7-9-10-11-12-13-14-15-16-18-25-20(24)26-21(3,4)19(22)23-17-8-6-2/h6H,2,5,7-18H2,1,3-4H3
InChIKeyPJYDHYBGYFGBRC-UHFFFAOYSA-N
MW418.73 g/mol
LogP7.56
Rot. Bonds16

About but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate

but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate (PubChem CID 98239886) has the molecular formula C21H38O2S3 and a molecular weight of 418.73 g/mol. Its IUPAC name is but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namebut-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
PubChem CID98239886
Molecular FormulaC21H38O2S3
Molecular Weight418.73 g/mol
Exact Mass418.20
IUPAC Namebut-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
SMILESC=CCCOC(=O)C(C)(C)SC(=S)SCCCCCCCCCCCC
InChIInChI=1S/C21H38O2S3/c1-5-7-9-10-11-12-13-14-15-16-18-25-20(24)26-21(3,4)19(22)23-17-8-6-2/h6H,2,5,7-18H2,1,3-4H3
InChIKeyPJYDHYBGYFGBRC-UHFFFAOYSA-N
XLogP7.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.73
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate with MolForge

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Related Compounds

propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 121242326
2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate
CID 101494206
2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 129119303
2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 102174547
3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate
CID 58066845
but-3-enyl pentadecyl carbonate
CID 91692457
but-3-enyl heptanoate
CID 539056
hexyl 2-methyl-2-propylsulfanylpropanoate
CID 89362808
4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate
CID 141375827
dodecylsulfanyl(2-methylhept-5-en-2-ylsulfanyl)methanethione
CID 174052854
S-octyl undec-10-enethioate
CID 101446304
but-3-enyl 2-hydroxy-2-methylpropanoate
CID 18413295

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
The IUPAC name of but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate (CID 98239886) is but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate.
What is the SMILES notation for but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
The canonical SMILES for but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate is C=CCCOC(=O)C(C)(C)SC(=S)SCCCCCCCCCCCC.
What is the InChIKey of but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
The InChIKey is PJYDHYBGYFGBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2S3/c1-5-7-9-10-11-12-13-14-15-16-18-25-20(24)26-21(3,4)19(22)23-17-8-6-2/h6H,2,5,7-18H2,1,3-4H3.
What are the key properties of but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate has a molecular weight of 418.73 g/mol, XLogP of 7.56, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 98239886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).