dodecane-1-thiol;methyl 2-methylprop-2-enoate;methyl prop-2-enoate

C21H40O4S — CID 174301392

IUPACdodecane-1-thiol;methyl 2-methylprop-2-enoate;methyl prop-2-enoate
SMILESC=C(C)C(=O)OC.C=CC(=O)OC.CCCCCCCCCCCCS
InChIInChI=1S/C12H26S.C5H8O2.C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-4(2)5(6)7-3;1-3-4(5)6-2/h13H,2-12H2,1H3;1H2,2-3H3;3H,1H2,2H3
InChIKeyPBKIUJXSWUPECI-UHFFFAOYSA-N
MW388.61 g/mol
LogP5.92
Rot. Bonds12

About dodecane-1-thiol;methyl 2-methylprop-2-enoate;methyl prop-2-enoate

dodecane-1-thiol;methyl 2-methylprop-2-enoate;methyl prop-2-enoate (PubChem CID 174301392) has the molecular formula C21H40O4S and a molecular weight of 388.61 g/mol. Its IUPAC name is dodecane-1-thiol;methyl 2-methylprop-2-enoate;methyl prop-2-enoate.

Molecular Properties

Compound Namedodecane-1-thiol;methyl 2-methylprop-2-enoate;methyl prop-2-enoate
PubChem CID174301392
Molecular FormulaC21H40O4S
Molecular Weight388.61 g/mol
Exact Mass388.26
IUPAC Namedodecane-1-thiol;methyl 2-methylprop-2-enoate;methyl prop-2-enoate
SMILESC=C(C)C(=O)OC.C=CC(=O)OC.CCCCCCCCCCCCS
InChIInChI=1S/C12H26S.C5H8O2.C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-4(2)5(6)7-3;1-3-4(5)6-2/h13H,2-12H2,1H3;1H2,2-3H3;3H,1H2,2H3
InChIKeyPBKIUJXSWUPECI-UHFFFAOYSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.61
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 158889413
azane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;2-methylprop-2-enoic acid
CID 173410542
methyl 2-hydroxyprop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174692194
butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 158814067
butyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate
CID 174913264
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
3-hydroxypropyl prop-2-enoate;methyl 2-methylprop-2-enoate
CID 86583983
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate
CID 88744319
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174822092
docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
CID 170852340

Frequently Asked Questions

What is the IUPAC name of dodecane-1-thiol;methyl 2-methylprop-2-enoate;methyl prop-2-enoate?
The IUPAC name of dodecane-1-thiol;methyl 2-methylprop-2-enoate;methyl prop-2-enoate (CID 174301392) is dodecane-1-thiol;methyl 2-methylprop-2-enoate;methyl prop-2-enoate.
What is the SMILES notation for dodecane-1-thiol;methyl 2-methylprop-2-enoate;methyl prop-2-enoate?
The canonical SMILES for dodecane-1-thiol;methyl 2-methylprop-2-enoate;methyl prop-2-enoate is C=C(C)C(=O)OC.C=CC(=O)OC.CCCCCCCCCCCCS.
What is the InChIKey of dodecane-1-thiol;methyl 2-methylprop-2-enoate;methyl prop-2-enoate?
The InChIKey is PBKIUJXSWUPECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S.C5H8O2.C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-4(2)5(6)7-3;1-3-4(5)6-2/h13H,2-12H2,1H3;1H2,2-3H3;3H,1H2,2H3.
What are the key properties of dodecane-1-thiol;methyl 2-methylprop-2-enoate;methyl prop-2-enoate?
dodecane-1-thiol;methyl 2-methylprop-2-enoate;methyl prop-2-enoate has a molecular weight of 388.61 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1-thiol;methyl 2-methylprop-2-enoate;methyl prop-2-enoate is sourced from PubChem (CID 174301392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).