[3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate

C16H21F3O2S — CID 87739568

IUPAC[3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCC12CC3CC(CC(CS)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C16H21F3O2S/c1-10(16(17,18)19)13(20)21-8-14-3-11-2-12(4-14)6-15(5-11,7-14)9-22/h11-12,22H,1-9H2
InChIKeyGWTCKGPLHZSBQZ-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.16
Rot. Bonds4

About [3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate

[3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 87739568) has the molecular formula C16H21F3O2S and a molecular weight of 334.40 g/mol. Its IUPAC name is [3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate
PubChem CID87739568
Molecular FormulaC16H21F3O2S
Molecular Weight334.40 g/mol
Exact Mass334.12
IUPAC Name[3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCC12CC3CC(CC(CS)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C16H21F3O2S/c1-10(16(17,18)19)13(20)21-8-14-3-11-2-12(4-14)6-15(5-11,7-14)9-22/h11-12,22H,1-9H2
InChIKeyGWTCKGPLHZSBQZ-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate
CID 58225798
(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23593430
[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58325619
1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 58696662
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
CID 87739419
[3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate
CID 121323927
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate
CID 58372242
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 58975618
[4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate
CID 137393853
2-adamantyl 2-(trifluoromethyl)prop-2-enoate
CID 10214718
[3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate
CID 87940504
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420

Frequently Asked Questions

What is the IUPAC name of [3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate (CID 87739568) is [3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OCC12CC3CC(CC(CS)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of [3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is GWTCKGPLHZSBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O2S/c1-10(16(17,18)19)13(20)21-8-14-3-11-2-12(4-14)6-15(5-11,7-14)9-22/h11-12,22H,1-9H2.
What are the key properties of [3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate?
[3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 334.40 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 87739568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).