3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid

C14H25NO3S — CID 139946963

IUPAC3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid
SMILESCCCCCCC=CC(CC(=O)O)C(=O)NCCS
InChIInChI=1S/C14H25NO3S/c1-2-3-4-5-6-7-8-12(11-13(16)17)14(18)15-9-10-19/h7-8,12,19H,2-6,9-11H2,1H3,(H,15,18)(H,16,17)
InChIKeySFZBRBTYKCUVSH-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.65
Rot. Bonds11

About 3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid

3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid (PubChem CID 139946963) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid.

Molecular Properties

Compound Name3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid
PubChem CID139946963
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid
SMILESCCCCCCC=CC(CC(=O)O)C(=O)NCCS
InChIInChI=1S/C14H25NO3S/c1-2-3-4-5-6-7-8-12(11-13(16)17)14(18)15-9-10-19/h7-8,12,19H,2-6,9-11H2,1H3,(H,15,18)(H,16,17)
InChIKeySFZBRBTYKCUVSH-UHFFFAOYSA-N
XLogP2.65
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-sulfanylcarbonyltridec-4-enoic acid
CID 139797986
2-tetradec-1-enylbutanedioic acid
CID 3018655
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
cerium;2-dodec-1-enylbutanedioic acid
CID 174928288
azane;2-[(E)-oct-1-enyl]butanedioic acid
CID 173422131
CID 162317914
CID 162317914
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339
3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid
CID 139940819
3-methoxycarbonyltridec-4-enoic acid
CID 166068846
2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide
CID 87965247
sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride
CID 173295475

Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid?
The IUPAC name of 3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid (CID 139946963) is 3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid.
What is the SMILES notation for 3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid?
The canonical SMILES for 3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid is CCCCCCC=CC(CC(=O)O)C(=O)NCCS.
What is the InChIKey of 3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid?
The InChIKey is SFZBRBTYKCUVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-2-3-4-5-6-7-8-12(11-13(16)17)14(18)15-9-10-19/h7-8,12,19H,2-6,9-11H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid?
3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid has a molecular weight of 287.43 g/mol, XLogP of 2.65, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid is sourced from PubChem (CID 139946963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).