[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate

C20H24F2O2S — CID 88869779

IUPAC[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate
SMILESCc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)S)(C4)C2)C3)cc1
InChIInChI=1S/C20H24F2O2S/c1-13-2-4-16(5-3-13)19-9-14-6-15(10-19)8-18(7-14,11-19)12-24-17(23)20(21,22)25/h2-5,14-15,25H,6-12H2,1H3
InChIKeyPZOFIMCDYRQTFW-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.90
Rot. Bonds4

About [3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate

[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate (PubChem CID 88869779) has the molecular formula C20H24F2O2S and a molecular weight of 366.47 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate
PubChem CID88869779
Molecular FormulaC20H24F2O2S
Molecular Weight366.47 g/mol
Exact Mass366.15
IUPAC Name[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate
SMILESCc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)S)(C4)C2)C3)cc1
InChIInChI=1S/C20H24F2O2S/c1-13-2-4-16(5-3-13)19-9-14-6-15(10-19)8-18(7-14,11-19)12-24-17(23)20(21,22)25/h2-5,14-15,25H,6-12H2,1H3
InChIKeyPZOFIMCDYRQTFW-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.90
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

[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
CID 91042953
[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate
CID 157312743
[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate
CID 89227542
[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
CID 59839277
[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
CID 59839315
N-methyl-2-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]acetamide
CID 98145472
[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine
CID 1377968
[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
CID 59839287
2-[3-(4-methylphenyl)-1-adamantyl]-1-pyrrolidin-1-ylethanone
CID 4627883
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
[3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-[(4-methylphenyl)methyl]-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
CID 159255550

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate?
The IUPAC name of [3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate (CID 88869779) is [3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate.
What is the SMILES notation for [3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate?
The canonical SMILES for [3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate is Cc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)S)(C4)C2)C3)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate?
The InChIKey is PZOFIMCDYRQTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2O2S/c1-13-2-4-16(5-3-13)19-9-14-6-15(10-19)8-18(7-14,11-19)12-24-17(23)20(21,22)25/h2-5,14-15,25H,6-12H2,1H3.
What are the key properties of [3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate?
[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate has a molecular weight of 366.47 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate is sourced from PubChem (CID 88869779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).