2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate

C25H42O2S3 — CID 102174547

IUPAC2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
SMILESCCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)OCC1CC2C=CC1C2
InChIInChI=1S/C25H42O2S3/c1-4-5-6-7-8-9-10-11-12-13-16-29-24(28)30-25(2,3)23(26)27-19-22-18-20-14-15-21(22)17-20/h14-15,20-22H,4-13,16-19H2,1-3H3
InChIKeyBCOSZWRUZSLMFZ-UHFFFAOYSA-N
MW470.81 g/mol
LogP8.19
Rot. Bonds15

About 2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate

2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate (PubChem CID 102174547) has the molecular formula C25H42O2S3 and a molecular weight of 470.81 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
PubChem CID102174547
Molecular FormulaC25H42O2S3
Molecular Weight470.81 g/mol
Exact Mass470.23
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
SMILESCCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)OCC1CC2C=CC1C2
InChIInChI=1S/C25H42O2S3/c1-4-5-6-7-8-9-10-11-12-13-16-29-24(28)30-25(2,3)23(26)27-19-22-18-20-14-15-21(22)17-20/h14-15,20-22H,4-13,16-19H2,1-3H3
InChIKeyBCOSZWRUZSLMFZ-UHFFFAOYSA-N
XLogP8.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.81
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate with MolForge

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Related Compounds

propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 121242326
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate
CID 177453546
but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 98239886
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate
CID 91136467
2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate
CID 101494206
(1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene
CID 97304116
5-octadecylbicyclo[2.2.1]hept-2-ene
CID 22169146
5-heptylbicyclo[2.2.1]hept-2-ene
CID 22253270
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl N-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]carbamate
CID 134883298
5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene
CID 159790983
2-(2-bicyclo[2.2.1]hept-5-enyl)-N-butylacetamide
CID 20649897
ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate
CID 21348826

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate (CID 102174547) is 2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate is CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)OCC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
The InChIKey is BCOSZWRUZSLMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2S3/c1-4-5-6-7-8-9-10-11-12-13-16-29-24(28)30-25(2,3)23(26)27-19-22-18-20-14-15-21(22)17-20/h14-15,20-22H,4-13,16-19H2,1-3H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate has a molecular weight of 470.81 g/mol, XLogP of 8.19, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 102174547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).