1,1,1-trifluoro-3-[(Z)-tetradec-9-enyl]sulfanylpropan-2-one

C17H29F3OS — CID 102079960

IUPAC1,1,1-trifluoro-3-[(Z)-tetradec-9-enyl]sulfanylpropan-2-one
SMILESCCCC/C=C\CCCCCCCCSCC(=O)C(F)(F)F
InChIInChI=1S/C17H29F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-15-16(21)17(18,19)20/h5-6H,2-4,7-15H2,1H3/b6-5-
InChIKeyJLFXPRXXKYCWNA-WAYWQWQTSA-N
MW338.48 g/mol
LogP6.33
Rot. Bonds14

About 1,1,1-trifluoro-3-[(Z)-tetradec-9-enyl]sulfanylpropan-2-one

1,1,1-trifluoro-3-[(Z)-tetradec-9-enyl]sulfanylpropan-2-one (PubChem CID 102079960) has the molecular formula C17H29F3OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(Z)-tetradec-9-enyl]sulfanylpropan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(Z)-tetradec-9-enyl]sulfanylpropan-2-one
PubChem CID102079960
Molecular FormulaC17H29F3OS
Molecular Weight338.48 g/mol
Exact Mass338.19
IUPAC Name1,1,1-trifluoro-3-[(Z)-tetradec-9-enyl]sulfanylpropan-2-one
SMILESCCCC/C=C\CCCCCCCCSCC(=O)C(F)(F)F
InChIInChI=1S/C17H29F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-15-16(21)17(18,19)20/h5-6H,2-4,7-15H2,1H3/b6-5-
InChIKeyJLFXPRXXKYCWNA-WAYWQWQTSA-N
XLogP6.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 56.33
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'}

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Related Compounds

Avx-001
CID 10309482
3-[(3Z)-4,8-dimethylnona-3,7-dienyl]sulfanyl-1,1,1-trifluoropropan-2-one
CID 76316573
1,1,1-Trifluoro-3-[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentenyl]thio]-2-propanone
CID 10194075
3-[(z)-12-Pentadecen-10-ynylthio]-1,1,1-trifluoropropan-2-one
CID 129866285
S-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl] 2,2,2-trifluoroethanethioate
CID 10664326
3-[[(3E)-4,8-Dimethyl-3,7-nonadienyl]thio]-1,1,1-trifluoro-2-propanone
CID 14632250
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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(Z)-tetradec-9-enyl]sulfanylpropan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[(Z)-tetradec-9-enyl]sulfanylpropan-2-one (CID 102079960) is 1,1,1-trifluoro-3-[(Z)-tetradec-9-enyl]sulfanylpropan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[(Z)-tetradec-9-enyl]sulfanylpropan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[(Z)-tetradec-9-enyl]sulfanylpropan-2-one is CCCC/C=C\CCCCCCCCSCC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[(Z)-tetradec-9-enyl]sulfanylpropan-2-one?
The InChIKey is JLFXPRXXKYCWNA-WAYWQWQTSA-N. The full InChI is InChI=1S/C17H29F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-15-16(21)17(18,19)20/h5-6H,2-4,7-15H2,1H3/b6-5-.
What are the key properties of 1,1,1-trifluoro-3-[(Z)-tetradec-9-enyl]sulfanylpropan-2-one?
1,1,1-trifluoro-3-[(Z)-tetradec-9-enyl]sulfanylpropan-2-one has a molecular weight of 338.48 g/mol, XLogP of 6.33, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[(Z)-tetradec-9-enyl]sulfanylpropan-2-one is sourced from PubChem (CID 102079960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).