S-dodecyl prop-2-enethioate

C15H28OS — CID 19789000

IUPACS-dodecyl prop-2-enethioate
SMILESC=CC(=O)SCCCCCCCCCCCC
InChIInChI=1S/C15H28OS/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h4H,2-3,5-14H2,1H3
InChIKeyVPLWJTISKJELNZ-UHFFFAOYSA-N
MW256.45 g/mol
LogP5.35
Rot. Bonds12

About S-dodecyl prop-2-enethioate

S-dodecyl prop-2-enethioate (PubChem CID 19789000) has the molecular formula C15H28OS and a molecular weight of 256.45 g/mol. Its IUPAC name is S-dodecyl prop-2-enethioate.

Molecular Properties

Compound NameS-dodecyl prop-2-enethioate
PubChem CID19789000
Molecular FormulaC15H28OS
Molecular Weight256.45 g/mol
Exact Mass256.19
IUPAC NameS-dodecyl prop-2-enethioate
SMILESC=CC(=O)SCCCCCCCCCCCC
InChIInChI=1S/C15H28OS/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h4H,2-3,5-14H2,1H3
InChIKeyVPLWJTISKJELNZ-UHFFFAOYSA-N
XLogP5.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-non-8-enyl ethanethioate
CID 10856513
S-octadecyl prop-2-enethioate
CID 15178384
S-Undec-10-en-1-yl ethanethioate
CID 15481055
S-hexyl prop-2-enethioate
CID 57039086
S-[2-(methylsulfanylmethyl)thian-2-yl] prop-2-enethioate
CID 59476865
S-Octyl 2-methylprop-2-enethioate
CID 71443828
S-hexyl but-2-enethioate
CID 85132221
3-Dodecylsulfanylprop-2-enoyl chloride
CID 85896005
S-tridec-12-enyl ethanethioate
CID 117699172
S-dec-9-enyl ethanethioate
CID 117699279
S-non-1-en-4-yl ethanethioate
CID 117699325
S-dodec-11-enyl ethanethioate
CID 117699330

Frequently Asked Questions

What is the IUPAC name of S-dodecyl prop-2-enethioate?
The IUPAC name of S-dodecyl prop-2-enethioate (CID 19789000) is S-dodecyl prop-2-enethioate.
What is the SMILES notation for S-dodecyl prop-2-enethioate?
The canonical SMILES for S-dodecyl prop-2-enethioate is C=CC(=O)SCCCCCCCCCCCC.
What is the InChIKey of S-dodecyl prop-2-enethioate?
The InChIKey is VPLWJTISKJELNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28OS/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h4H,2-3,5-14H2,1H3.
What are the key properties of S-dodecyl prop-2-enethioate?
S-dodecyl prop-2-enethioate has a molecular weight of 256.45 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-dodecyl prop-2-enethioate is sourced from PubChem (CID 19789000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).