1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-ol

C21H31F3OS — CID 138481038

IUPAC1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-ol
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CSCC(O)C(F)(F)F
InChIInChI=1S/C21H31F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20(25)21(22,23)24/h3-4,6-7,9-10,12-13,16-17,20,25H,2,5,8,11,14-15,18-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,17-16+
InChIKeyXKFCIVGCNVJCTP-IIFHDYRKSA-N
MW388.54 g/mol
LogP6.78
Rot. Bonds14

About 1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-ol

1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-ol (PubChem CID 138481038) has the molecular formula C21H31F3OS and a molecular weight of 388.54 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-ol
PubChem CID138481038
Molecular FormulaC21H31F3OS
Molecular Weight388.54 g/mol
Exact Mass388.20
IUPAC Name1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-ol
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CSCC(O)C(F)(F)F
InChIInChI=1S/C21H31F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20(25)21(22,23)24/h3-4,6-7,9-10,12-13,16-17,20,25H,2,5,8,11,14-15,18-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,17-16+
InChIKeyXKFCIVGCNVJCTP-IIFHDYRKSA-N
XLogP6.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 56.78
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-ol (CID 138481038) is 1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-ol is CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CSCC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-ol?
The InChIKey is XKFCIVGCNVJCTP-IIFHDYRKSA-N. The full InChI is InChI=1S/C21H31F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20(25)21(22,23)24/h3-4,6-7,9-10,12-13,16-17,20,25H,2,5,8,11,14-15,18-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,17-16+.
What are the key properties of 1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-ol?
1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-ol has a molecular weight of 388.54 g/mol, XLogP of 6.78, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-ol is sourced from PubChem (CID 138481038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).