3-sulfanylcarbonyltridec-4-enoic acid

C14H24O3S — CID 139797986

IUPAC3-sulfanylcarbonyltridec-4-enoic acid
SMILESCCCCCCCCC=CC(CC(=O)O)C(=O)S
InChIInChI=1S/C14H24O3S/c1-2-3-4-5-6-7-8-9-10-12(14(17)18)11-13(15)16/h9-10,12H,2-8,11H2,1H3,(H,15,16)(H,17,18)
InChIKeyIYJQATWUQANIDA-UHFFFAOYSA-N
MW272.41 g/mol
LogP3.84
Rot. Bonds11

About 3-sulfanylcarbonyltridec-4-enoic acid

3-sulfanylcarbonyltridec-4-enoic acid (PubChem CID 139797986) has the molecular formula C14H24O3S and a molecular weight of 272.41 g/mol. Its IUPAC name is 3-sulfanylcarbonyltridec-4-enoic acid.

Molecular Properties

Compound Name3-sulfanylcarbonyltridec-4-enoic acid
PubChem CID139797986
Molecular FormulaC14H24O3S
Molecular Weight272.41 g/mol
Exact Mass272.14
IUPAC Name3-sulfanylcarbonyltridec-4-enoic acid
SMILESCCCCCCCCC=CC(CC(=O)O)C(=O)S
InChIInChI=1S/C14H24O3S/c1-2-3-4-5-6-7-8-9-10-12(14(17)18)11-13(15)16/h9-10,12H,2-8,11H2,1H3,(H,15,16)(H,17,18)
InChIKeyIYJQATWUQANIDA-UHFFFAOYSA-N
XLogP3.84
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 53.84
H-Bond Donors ≤ 52
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_2', 'substructure': 'N/A'}

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Related Compounds

2-tetradec-1-enylbutanedioic acid
CID 3018655
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
CID 162317914
CID 162317914
azane;2-[(E)-oct-1-enyl]butanedioic acid
CID 173422131
cerium;2-dodec-1-enylbutanedioic acid
CID 174928288
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339
sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride
CID 173295475
ethanol;2-oct-1-enylbutanedioic acid
CID 175445551
3-methoxycarbonyltridec-4-enoic acid
CID 166068846
3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid
CID 139946963
3-hexadecoxycarbonylpentadec-4-enoic acid
CID 165047726

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylcarbonyltridec-4-enoic acid?
The IUPAC name of 3-sulfanylcarbonyltridec-4-enoic acid (CID 139797986) is 3-sulfanylcarbonyltridec-4-enoic acid.
What is the SMILES notation for 3-sulfanylcarbonyltridec-4-enoic acid?
The canonical SMILES for 3-sulfanylcarbonyltridec-4-enoic acid is CCCCCCCCC=CC(CC(=O)O)C(=O)S.
What is the InChIKey of 3-sulfanylcarbonyltridec-4-enoic acid?
The InChIKey is IYJQATWUQANIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3S/c1-2-3-4-5-6-7-8-9-10-12(14(17)18)11-13(15)16/h9-10,12H,2-8,11H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-sulfanylcarbonyltridec-4-enoic acid?
3-sulfanylcarbonyltridec-4-enoic acid has a molecular weight of 272.41 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylcarbonyltridec-4-enoic acid is sourced from PubChem (CID 139797986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).