[(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butyl] acetate

C24H29FO4S2 — CID 54371277

IUPAC[(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butyl] acetate
SMILESCC(=O)OC[C@H](F)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)C1SCCCS1
InChIInChI=1S/C24H29FO4S2/c1-18(26)27-17-21(25)22(28-15-19-9-4-2-5-10-19)23(24-30-13-8-14-31-24)29-16-20-11-6-3-7-12-20/h2-7,9-12,21-24H,8,13-17H2,1H3/t21-,22-,23-/m0/s1
InChIKeyUTJSYUDTZFJCOA-VABKMULXSA-N
MW464.62 g/mol
LogP5.25
Rot. Bonds11

About [(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butyl] acetate

[(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butyl] acetate (PubChem CID 54371277) has the molecular formula C24H29FO4S2 and a molecular weight of 464.62 g/mol. Its IUPAC name is [(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butyl] acetate
PubChem CID54371277
Molecular FormulaC24H29FO4S2
Molecular Weight464.62 g/mol
Exact Mass464.15
IUPAC Name[(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butyl] acetate
SMILESCC(=O)OC[C@H](F)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)C1SCCCS1
InChIInChI=1S/C24H29FO4S2/c1-18(26)27-17-21(25)22(28-15-19-9-4-2-5-10-19)23(24-30-13-8-14-31-24)29-16-20-11-6-3-7-12-20/h2-7,9-12,21-24H,8,13-17H2,1H3/t21-,22-,23-/m0/s1
InChIKeyUTJSYUDTZFJCOA-VABKMULXSA-N
XLogP5.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butyl] acetate?
The IUPAC name of [(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butyl] acetate (CID 54371277) is [(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butyl] acetate.
What is the SMILES notation for [(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butyl] acetate?
The canonical SMILES for [(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butyl] acetate is CC(=O)OC[C@H](F)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)C1SCCCS1.
What is the InChIKey of [(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butyl] acetate?
The InChIKey is UTJSYUDTZFJCOA-VABKMULXSA-N. The full InChI is InChI=1S/C24H29FO4S2/c1-18(26)27-17-21(25)22(28-15-19-9-4-2-5-10-19)23(24-30-13-8-14-31-24)29-16-20-11-6-3-7-12-20/h2-7,9-12,21-24H,8,13-17H2,1H3/t21-,22-,23-/m0/s1.
What are the key properties of [(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butyl] acetate?
[(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butyl] acetate has a molecular weight of 464.62 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butyl] acetate is sourced from PubChem (CID 54371277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).