[2-hydroxy-4-(thiiran-2-yl)cyclohexyl] 2-methylprop-2-enoate

C12H18O3S — CID 22465209

IUPAC[2-hydroxy-4-(thiiran-2-yl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(C2CS2)CC1O
InChIInChI=1S/C12H18O3S/c1-7(2)12(14)15-10-4-3-8(5-9(10)13)11-6-16-11/h8-11,13H,1,3-6H2,2H3
InChIKeyFQWHUIJVOPFERK-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.75
Rot. Bonds3

About [2-hydroxy-4-(thiiran-2-yl)cyclohexyl] 2-methylprop-2-enoate

[2-hydroxy-4-(thiiran-2-yl)cyclohexyl] 2-methylprop-2-enoate (PubChem CID 22465209) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is [2-hydroxy-4-(thiiran-2-yl)cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-4-(thiiran-2-yl)cyclohexyl] 2-methylprop-2-enoate
PubChem CID22465209
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name[2-hydroxy-4-(thiiran-2-yl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(C2CS2)CC1O
InChIInChI=1S/C12H18O3S/c1-7(2)12(14)15-10-4-3-8(5-9(10)13)11-6-16-11/h8-11,13H,1,3-6H2,2H3
InChIKeyFQWHUIJVOPFERK-UHFFFAOYSA-N
XLogP1.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one
CID 158251874
(2-hydroxycyclobutyl) 2-methylprop-2-enoate;methyl prop-2-enoate
CID 67710166
(2,4-dimethylcyclohexyl) 2-methylprop-2-enoate
CID 66694520
[2-hydroxy-4-[2-[methyl-bis(trimethylsilyloxy)silyl]ethyl]cyclohexyl] 2-methylprop-2-enoate
CID 54265207
acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate
CID 157193732
(3-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 101111135
[5-[2-[dimethyl(methylamino)silyl]ethyl]-2-hydroxycyclohexyl] 2-methylprop-2-enoate
CID 163721445
[(1S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 102408492
[2-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate
CID 141230505
8-azabicyclo[3.2.1]octan-3-yl 2-methylprop-2-enoate
CID 164845118
(2-fluorocyclopentyl) 2-methylprop-2-enoate
CID 175110305
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl] 2-methylprop-2-enoate
CID 138517239

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-(thiiran-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-4-(thiiran-2-yl)cyclohexyl] 2-methylprop-2-enoate (CID 22465209) is [2-hydroxy-4-(thiiran-2-yl)cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-4-(thiiran-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-4-(thiiran-2-yl)cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC(C2CS2)CC1O.
What is the InChIKey of [2-hydroxy-4-(thiiran-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is FQWHUIJVOPFERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-7(2)12(14)15-10-4-3-8(5-9(10)13)11-6-16-11/h8-11,13H,1,3-6H2,2H3.
What are the key properties of [2-hydroxy-4-(thiiran-2-yl)cyclohexyl] 2-methylprop-2-enoate?
[2-hydroxy-4-(thiiran-2-yl)cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 242.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-(thiiran-2-yl)cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 22465209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).