3,3-diphenylpropyl 2,2-difluoro-2-sulfanylacetate

C17H16F2O2S — CID 87797111

IUPAC3,3-diphenylpropyl 2,2-difluoro-2-sulfanylacetate
SMILESO=C(OCCC(c1ccccc1)c1ccccc1)C(F)(F)S
InChIInChI=1S/C17H16F2O2S/c18-17(19,22)16(20)21-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,22H,11-12H2
InChIKeyMKSKAKSMWJRHLJ-UHFFFAOYSA-N
MW322.38 g/mol
LogP4.27
Rot. Bonds6

About 3,3-diphenylpropyl 2,2-difluoro-2-sulfanylacetate

3,3-diphenylpropyl 2,2-difluoro-2-sulfanylacetate (PubChem CID 87797111) has the molecular formula C17H16F2O2S and a molecular weight of 322.38 g/mol. Its IUPAC name is 3,3-diphenylpropyl 2,2-difluoro-2-sulfanylacetate.

Molecular Properties

Compound Name3,3-diphenylpropyl 2,2-difluoro-2-sulfanylacetate
PubChem CID87797111
Molecular FormulaC17H16F2O2S
Molecular Weight322.38 g/mol
Exact Mass322.08
IUPAC Name3,3-diphenylpropyl 2,2-difluoro-2-sulfanylacetate
SMILESO=C(OCCC(c1ccccc1)c1ccccc1)C(F)(F)S
InChIInChI=1S/C17H16F2O2S/c18-17(19,22)16(20)21-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,22H,11-12H2
InChIKeyMKSKAKSMWJRHLJ-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium (2R,3R)-4-(3,3-diphenylpropoxy)-2,3-dihydroxy-4-oxobutanoate
CID 164603858
[(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate
CID 118379236
bis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate
CID 67180371
3,3-diphenylpropyl 3-oxopentanoate
CID 70118835
[(3R)-3-(4-methoxyphenyl)-3-phenylpropyl] acetate
CID 101478548
6,6-diphenylhexan-3-ol
CID 57258566
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378
(2,2-diphenylacetyl) 2,2,2-trifluoroacetate
CID 90806086
[(3S)-3-amino-3-phenylpropyl] carbamate
CID 90391967
N,N'-bis(3,3-diphenylpropyl)-2,2,3,3-tetrafluorobutanediamide
CID 4162787
3,3-diphenylpropyl 4-(2-cyclohexylethoxy)-3-oxobutanoate
CID 69063043
(4-hydroxy-3-phenylhexyl) carbamate
CID 175539407

Frequently Asked Questions

What is the IUPAC name of 3,3-diphenylpropyl 2,2-difluoro-2-sulfanylacetate?
The IUPAC name of 3,3-diphenylpropyl 2,2-difluoro-2-sulfanylacetate (CID 87797111) is 3,3-diphenylpropyl 2,2-difluoro-2-sulfanylacetate.
What is the SMILES notation for 3,3-diphenylpropyl 2,2-difluoro-2-sulfanylacetate?
The canonical SMILES for 3,3-diphenylpropyl 2,2-difluoro-2-sulfanylacetate is O=C(OCCC(c1ccccc1)c1ccccc1)C(F)(F)S.
What is the InChIKey of 3,3-diphenylpropyl 2,2-difluoro-2-sulfanylacetate?
The InChIKey is MKSKAKSMWJRHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2S/c18-17(19,22)16(20)21-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,22H,11-12H2.
What are the key properties of 3,3-diphenylpropyl 2,2-difluoro-2-sulfanylacetate?
3,3-diphenylpropyl 2,2-difluoro-2-sulfanylacetate has a molecular weight of 322.38 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenylpropyl 2,2-difluoro-2-sulfanylacetate is sourced from PubChem (CID 87797111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).