S-undec-10-enyl 2,2,2-trifluoroethanethioate

C13H21F3OS — CID 15481057

IUPACS-undec-10-enyl 2,2,2-trifluoroethanethioate
SMILESC=CCCCCCCCCCSC(=O)C(F)(F)F
InChIInChI=1S/C13H21F3OS/c1-2-3-4-5-6-7-8-9-10-11-18-12(17)13(14,15)16/h2H,1,3-11H2
InChIKeyIUYZESNOEVSKDG-UHFFFAOYSA-N
MW282.37 g/mol
LogP5.12
Rot. Bonds10

About S-undec-10-enyl 2,2,2-trifluoroethanethioate

S-undec-10-enyl 2,2,2-trifluoroethanethioate (PubChem CID 15481057) has the molecular formula C13H21F3OS and a molecular weight of 282.37 g/mol. Its IUPAC name is S-undec-10-enyl 2,2,2-trifluoroethanethioate.

Molecular Properties

Compound NameS-undec-10-enyl 2,2,2-trifluoroethanethioate
PubChem CID15481057
Molecular FormulaC13H21F3OS
Molecular Weight282.37 g/mol
Exact Mass282.13
IUPAC NameS-undec-10-enyl 2,2,2-trifluoroethanethioate
SMILESC=CCCCCCCCCCSC(=O)C(F)(F)F
InChIInChI=1S/C13H21F3OS/c1-2-3-4-5-6-7-8-9-10-11-18-12(17)13(14,15)16/h2H,1,3-11H2
InChIKeyIUYZESNOEVSKDG-UHFFFAOYSA-N
XLogP5.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.37
LogP ≤ 55.12
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

11-(Trifluoromethylsulfanyl)undec-1-ene
CID 141487430
S-cyclohept-3-en-1-yl 2,2-difluoroethanethioate
CID 19598271
S-[(3Z)-cyclooct-3-en-1-yl] 2,2-difluoroethanethioate
CID 19598273
S-cyclohept-4-en-1-yl 2,2-difluoroethanethioate
CID 19598284
S-[(2Z)-cyclooct-2-en-1-yl] 2,2-difluoroethanethioate
CID 19598286
S-[(4Z)-cyclooct-4-en-1-yl] 2,2-difluoroethanethioate
CID 19598291
S-cyclohept-2-en-1-yl 2,2-difluoroethanethioate
CID 19598293
S-cyclooct-4-en-1-yl 2,2-difluoroethanethioate
CID 56618370
S-cyclooct-3-en-1-yl 2,2-difluoroethanethioate
CID 56621451
S-cyclooct-2-en-1-yl 2,2-difluoroethanethioate
CID 56626675
S-oct-7-enyl ethanethioate
CID 536587
(Z)-1,1,1-Trifluoro-4-thia-13-hexadecene-2-one
CID 11151055

Frequently Asked Questions

What is the IUPAC name of S-undec-10-enyl 2,2,2-trifluoroethanethioate?
The IUPAC name of S-undec-10-enyl 2,2,2-trifluoroethanethioate (CID 15481057) is S-undec-10-enyl 2,2,2-trifluoroethanethioate.
What is the SMILES notation for S-undec-10-enyl 2,2,2-trifluoroethanethioate?
The canonical SMILES for S-undec-10-enyl 2,2,2-trifluoroethanethioate is C=CCCCCCCCCCSC(=O)C(F)(F)F.
What is the InChIKey of S-undec-10-enyl 2,2,2-trifluoroethanethioate?
The InChIKey is IUYZESNOEVSKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3OS/c1-2-3-4-5-6-7-8-9-10-11-18-12(17)13(14,15)16/h2H,1,3-11H2.
What are the key properties of S-undec-10-enyl 2,2,2-trifluoroethanethioate?
S-undec-10-enyl 2,2,2-trifluoroethanethioate has a molecular weight of 282.37 g/mol, XLogP of 5.12, 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 2,2,2-trifluoroethanethioate is sourced from PubChem (CID 15481057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).