3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoropropan-2-one

C15H25F3OS — CID 11151055

IUPAC3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoropropan-2-one
SMILESCC/C=C\CCCCCCCCSCC(=O)C(F)(F)F
InChIInChI=1S/C15H25F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-14(19)15(16,17)18/h3-4H,2,5-13H2,1H3/b4-3-
InChIKeyBYXSUEPOHYSWOZ-ARJAWSKDSA-N
MW310.43 g/mol
LogP5.55
Rot. Bonds12

About 3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoropropan-2-one

3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoropropan-2-one (PubChem CID 11151055) has the molecular formula C15H25F3OS and a molecular weight of 310.43 g/mol. Its IUPAC name is 3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoropropan-2-one
PubChem CID11151055
Molecular FormulaC15H25F3OS
Molecular Weight310.43 g/mol
Exact Mass310.16
IUPAC Name3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoropropan-2-one
SMILESCC/C=C\CCCCCCCCSCC(=O)C(F)(F)F
InChIInChI=1S/C15H25F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-14(19)15(16,17)18/h3-4H,2,5-13H2,1H3/b4-3-
InChIKeyBYXSUEPOHYSWOZ-ARJAWSKDSA-N
XLogP5.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.43
LogP ≤ 55.55
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'}

Analyze 3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoropropan-2-one with MolForge

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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
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-cyclohex-3-en-1-yl 2,2-difluoroethanethioate
CID 19598283
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 3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoropropan-2-one (CID 11151055) is 3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoropropan-2-one is CC/C=C\CCCCCCCCSCC(=O)C(F)(F)F.
What is the InChIKey of 3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoropropan-2-one?
The InChIKey is BYXSUEPOHYSWOZ-ARJAWSKDSA-N. The full InChI is InChI=1S/C15H25F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-14(19)15(16,17)18/h3-4H,2,5-13H2,1H3/b4-3-.
What are the key properties of 3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoropropan-2-one?
3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoropropan-2-one has a molecular weight of 310.43 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-dodec-9-enyl]sulfanyl-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 11151055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).