dodec-11-enethioate

C12H21OS- — CID 22121594

IUPACdodec-11-enethioate
SMILESC=CCCCCCCCCCC(=O)[S-]
InChIInChI=1S/C12H22OS/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14)/p-1
InChIKeyINXODQOHUKLFCR-UHFFFAOYSA-M
MW213.37 g/mol
LogP3.76
Rot. Bonds10

About dodec-11-enethioate

dodec-11-enethioate (PubChem CID 22121594) has the molecular formula C12H21OS- and a molecular weight of 213.37 g/mol. Its IUPAC name is dodec-11-enethioate.

Molecular Properties

Compound Namedodec-11-enethioate
PubChem CID22121594
Molecular FormulaC12H21OS-
Molecular Weight213.37 g/mol
Exact Mass213.13
IUPAC Namedodec-11-enethioate
SMILESC=CCCCCCCCCCC(=O)[S-]
InChIInChI=1S/C12H22OS/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14)/p-1
InChIKeyINXODQOHUKLFCR-UHFFFAOYSA-M
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

tricosa-1,22-dien-12-one
CID 86210796
tritriacont-32-enoic acid
CID 54063641
nonadec-18-enamide
CID 166991988
octadec-17-enoic acid
CID 5312444
nonadec-18-enoic acid
CID 543857
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
CID 164568303
CID 164568303
undeca-1,10-dien-3-one
CID 152625957
pentadec-14-enoyl bromide
CID 155164033
deca-1,9-dien-3-one
CID 21443589
cobalt;undec-10-enoate
CID 160733678
lithium dec-9-enoate
CID 23716774

Frequently Asked Questions

What is the IUPAC name of dodec-11-enethioate?
The IUPAC name of dodec-11-enethioate (CID 22121594) is dodec-11-enethioate.
What is the SMILES notation for dodec-11-enethioate?
The canonical SMILES for dodec-11-enethioate is C=CCCCCCCCCCC(=O)[S-].
What is the InChIKey of dodec-11-enethioate?
The InChIKey is INXODQOHUKLFCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22OS/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14)/p-1.
What are the key properties of dodec-11-enethioate?
dodec-11-enethioate has a molecular weight of 213.37 g/mol, XLogP of 3.76, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-11-enethioate is sourced from PubChem (CID 22121594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).