[1-(3-fluoro-3-methylbutyl)sulfanyl-3-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylpropan-2-yl] prop-2-enoate

C16H25F5O2S2 — CID 89294877

IUPAC[1-(3-fluoro-3-methylbutyl)sulfanyl-3-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylpropan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CSCCC(C)(C)F)CSCCC(C)(F)C(F)(F)F
InChIInChI=1S/C16H25F5O2S2/c1-5-13(22)23-12(10-24-8-6-14(2,3)17)11-25-9-7-15(4,18)16(19,20)21/h5,12H,1,6-11H2,2-4H3
InChIKeyLZTMFXCMBNRGIZ-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.37
Rot. Bonds12

About [1-(3-fluoro-3-methylbutyl)sulfanyl-3-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylpropan-2-yl] prop-2-enoate

[1-(3-fluoro-3-methylbutyl)sulfanyl-3-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylpropan-2-yl] prop-2-enoate (PubChem CID 89294877) has the molecular formula C16H25F5O2S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is [1-(3-fluoro-3-methylbutyl)sulfanyl-3-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylpropan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-(3-fluoro-3-methylbutyl)sulfanyl-3-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylpropan-2-yl] prop-2-enoate
PubChem CID89294877
Molecular FormulaC16H25F5O2S2
Molecular Weight408.50 g/mol
Exact Mass408.12
IUPAC Name[1-(3-fluoro-3-methylbutyl)sulfanyl-3-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylpropan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CSCCC(C)(C)F)CSCCC(C)(F)C(F)(F)F
InChIInChI=1S/C16H25F5O2S2/c1-5-13(22)23-12(10-24-8-6-14(2,3)17)11-25-9-7-15(4,18)16(19,20)21/h5,12H,1,6-11H2,2-4H3
InChIKeyLZTMFXCMBNRGIZ-UHFFFAOYSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-3-methylbutyl)sulfanyl-3-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylpropan-2-yl] prop-2-enoate?
The IUPAC name of [1-(3-fluoro-3-methylbutyl)sulfanyl-3-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylpropan-2-yl] prop-2-enoate (CID 89294877) is [1-(3-fluoro-3-methylbutyl)sulfanyl-3-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylpropan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-(3-fluoro-3-methylbutyl)sulfanyl-3-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylpropan-2-yl] prop-2-enoate?
The canonical SMILES for [1-(3-fluoro-3-methylbutyl)sulfanyl-3-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylpropan-2-yl] prop-2-enoate is C=CC(=O)OC(CSCCC(C)(C)F)CSCCC(C)(F)C(F)(F)F.
What is the InChIKey of [1-(3-fluoro-3-methylbutyl)sulfanyl-3-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylpropan-2-yl] prop-2-enoate?
The InChIKey is LZTMFXCMBNRGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F5O2S2/c1-5-13(22)23-12(10-24-8-6-14(2,3)17)11-25-9-7-15(4,18)16(19,20)21/h5,12H,1,6-11H2,2-4H3.
What are the key properties of [1-(3-fluoro-3-methylbutyl)sulfanyl-3-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylpropan-2-yl] prop-2-enoate?
[1-(3-fluoro-3-methylbutyl)sulfanyl-3-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylpropan-2-yl] prop-2-enoate has a molecular weight of 408.50 g/mol, XLogP of 5.37, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-3-methylbutyl)sulfanyl-3-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylpropan-2-yl] prop-2-enoate is sourced from PubChem (CID 89294877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).