S-undec-10-enyl ethanethioate

C13H24OS — CID 15481055

IUPACS-undec-10-enyl ethanethioate
SMILESC=CCCCCCCCCCSC(C)=O
InChIInChI=1S/C13H24OS/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3H,1,4-12H2,2H3
InChIKeySHNFVLZZKWMGSP-UHFFFAOYSA-N
MW228.40 g/mol
LogP4.57
Rot. Bonds10

About S-undec-10-enyl ethanethioate

S-undec-10-enyl ethanethioate (PubChem CID 15481055) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is S-undec-10-enyl ethanethioate.

Molecular Properties

Compound NameS-undec-10-enyl ethanethioate
PubChem CID15481055
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC NameS-undec-10-enyl ethanethioate
SMILESC=CCCCCCCCCCSC(C)=O
InChIInChI=1S/C13H24OS/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3H,1,4-12H2,2H3
InChIKeySHNFVLZZKWMGSP-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.57
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'}

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Related Compounds

S-3-Buten-1-yl octanethioate
CID 24939100
S-oct-7-enyl ethanethioate
CID 536587
Dodec-1-en-3-ylsulfanyl(methylsulfanyl)methanone
CID 12578591
S-undec-10-enyl 2,2,2-trifluoroethanethioate
CID 15481057
S-hex-5-enyl ethanethioate
CID 10397081
S-non-8-enyl ethanethioate
CID 10856513
3-Acetylmercaptocycloheptene
CID 12620959
S-hex-1-en-3-yl ethanethioate
CID 15877636
S-dodecyl prop-2-enethioate
CID 19789000
S-[(E)-oct-2-enyl] ethanethioate
CID 21306007
10-Pentylsulfanyldec-1-ene
CID 23466761
1-Pent-4-enylsulfanyloctane
CID 23466887

Frequently Asked Questions

What is the IUPAC name of S-undec-10-enyl ethanethioate?
The IUPAC name of S-undec-10-enyl ethanethioate (CID 15481055) is S-undec-10-enyl ethanethioate.
What is the SMILES notation for S-undec-10-enyl ethanethioate?
The canonical SMILES for S-undec-10-enyl ethanethioate is C=CCCCCCCCCCSC(C)=O.
What is the InChIKey of S-undec-10-enyl ethanethioate?
The InChIKey is SHNFVLZZKWMGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3H,1,4-12H2,2H3.
What are the key properties of S-undec-10-enyl ethanethioate?
S-undec-10-enyl ethanethioate has a molecular weight of 228.40 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-undec-10-enyl ethanethioate is sourced from PubChem (CID 15481055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).