2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithiane-2-carbaldehyde

C25H31F3O2S2Si — CID 134937727

IUPAC2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithiane-2-carbaldehyde
SMILESCC(C)(C)[Si](O[C@@H](CCC1(C=O)SCCCS1)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31F3O2S2Si/c1-23(2,3)33(20-11-6-4-7-12-20,21-13-8-5-9-14-21)30-22(25(26,27)28)15-16-24(19-29)31-17-10-18-32-24/h4-9,11-14,19,22H,10,15-18H2,1-3H3/t22-/m0/s1
InChIKeySOHKBTICAFOYAC-QFIPXVFZSA-N
MW512.74 g/mol
LogP6.04
Rot. Bonds8

About 2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithiane-2-carbaldehyde

2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithiane-2-carbaldehyde (PubChem CID 134937727) has the molecular formula C25H31F3O2S2Si and a molecular weight of 512.74 g/mol. Its IUPAC name is 2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithiane-2-carbaldehyde.

Molecular Properties

Compound Name2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithiane-2-carbaldehyde
PubChem CID134937727
Molecular FormulaC25H31F3O2S2Si
Molecular Weight512.74 g/mol
Exact Mass512.15
IUPAC Name2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithiane-2-carbaldehyde
SMILESCC(C)(C)[Si](O[C@@H](CCC1(C=O)SCCCS1)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31F3O2S2Si/c1-23(2,3)33(20-11-6-4-7-12-20,21-13-8-5-9-14-21)30-22(25(26,27)28)15-16-24(19-29)31-17-10-18-32-24/h4-9,11-14,19,22H,10,15-18H2,1-3H3/t22-/m0/s1
InChIKeySOHKBTICAFOYAC-QFIPXVFZSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithiane-2-carbaldehyde?
The IUPAC name of 2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithiane-2-carbaldehyde (CID 134937727) is 2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithiane-2-carbaldehyde.
What is the SMILES notation for 2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithiane-2-carbaldehyde?
The canonical SMILES for 2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithiane-2-carbaldehyde is CC(C)(C)[Si](O[C@@H](CCC1(C=O)SCCCS1)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithiane-2-carbaldehyde?
The InChIKey is SOHKBTICAFOYAC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31F3O2S2Si/c1-23(2,3)33(20-11-6-4-7-12-20,21-13-8-5-9-14-21)30-22(25(26,27)28)15-16-24(19-29)31-17-10-18-32-24/h4-9,11-14,19,22H,10,15-18H2,1-3H3/t22-/m0/s1.
What are the key properties of 2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithiane-2-carbaldehyde?
2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithiane-2-carbaldehyde has a molecular weight of 512.74 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithiane-2-carbaldehyde is sourced from PubChem (CID 134937727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).