2-(8-tricyclo[5.2.1.02,6]dec-4-enylsulfanyl)ethyl 2-methylprop-2-enoate

C16H22O2S — CID 101010236

IUPAC2-(8-tricyclo[5.2.1.02,6]dec-4-enylsulfanyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSC1CC2CC1C1C=CCC21
InChIInChI=1S/C16H22O2S/c1-10(2)16(17)18-6-7-19-15-9-11-8-14(15)13-5-3-4-12(11)13/h3,5,11-15H,1,4,6-9H2,2H3
InChIKeyFVKSKIFWMRYBBS-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.44
Rot. Bonds5

About 2-(8-tricyclo[5.2.1.02,6]dec-4-enylsulfanyl)ethyl 2-methylprop-2-enoate

2-(8-tricyclo[5.2.1.02,6]dec-4-enylsulfanyl)ethyl 2-methylprop-2-enoate (PubChem CID 101010236) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(8-tricyclo[5.2.1.02,6]dec-4-enylsulfanyl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(8-tricyclo[5.2.1.02,6]dec-4-enylsulfanyl)ethyl 2-methylprop-2-enoate
PubChem CID101010236
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name2-(8-tricyclo[5.2.1.02,6]dec-4-enylsulfanyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSC1CC2CC1C1C=CCC21
InChIInChI=1S/C16H22O2S/c1-10(2)16(17)18-6-7-19-15-9-11-8-14(15)13-5-3-4-12(11)13/h3,5,11-15H,1,4,6-9H2,2H3
InChIKeyFVKSKIFWMRYBBS-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(8-tricyclo[5.2.1.02,6]dec-4-enyloxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 156509132
[(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate
CID 98048334
[(6R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate
CID 89153529
2-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]acetic acid
CID 98048372
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate
CID 10156538
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
(1S)-9-methoxytricyclo[5.2.1.02,6]dec-3-ene
CID 118202950
2-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanylmethyl]prop-2-enylsulfanyl]ethyl 2-methylprop-2-enoate
CID 88557107
(1R,2S,6S,7R)-9-ethoxytricyclo[5.2.1.02,6]dec-3-ene
CID 153454980
2-dimethylarsanylethyl 2-methylprop-2-enoate
CID 87191612
bis(2-methoxyethyl prop-2-enoate);tricyclo[5.2.1.02,6]dec-3-ene
CID 157126575
(1S,2S,6S,7S)-9,9-diethoxytricyclo[5.2.1.02,6]dec-3-ene
CID 97298808

Frequently Asked Questions

What is the IUPAC name of 2-(8-tricyclo[5.2.1.02,6]dec-4-enylsulfanyl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(8-tricyclo[5.2.1.02,6]dec-4-enylsulfanyl)ethyl 2-methylprop-2-enoate (CID 101010236) is 2-(8-tricyclo[5.2.1.02,6]dec-4-enylsulfanyl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(8-tricyclo[5.2.1.02,6]dec-4-enylsulfanyl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(8-tricyclo[5.2.1.02,6]dec-4-enylsulfanyl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCSC1CC2CC1C1C=CCC21.
What is the InChIKey of 2-(8-tricyclo[5.2.1.02,6]dec-4-enylsulfanyl)ethyl 2-methylprop-2-enoate?
The InChIKey is FVKSKIFWMRYBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-10(2)16(17)18-6-7-19-15-9-11-8-14(15)13-5-3-4-12(11)13/h3,5,11-15H,1,4,6-9H2,2H3.
What are the key properties of 2-(8-tricyclo[5.2.1.02,6]dec-4-enylsulfanyl)ethyl 2-methylprop-2-enoate?
2-(8-tricyclo[5.2.1.02,6]dec-4-enylsulfanyl)ethyl 2-methylprop-2-enoate has a molecular weight of 278.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-tricyclo[5.2.1.02,6]dec-4-enylsulfanyl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 101010236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).