octyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H24O2S — CID 139998314

IUPACoctyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCCCCCOC(=O)C1CC2C=CC1S2
InChIInChI=1S/C15H24O2S/c1-2-3-4-5-6-7-10-17-15(16)13-11-12-8-9-14(13)18-12/h8-9,12-14H,2-7,10-11H2,1H3
InChIKeyJODIDTQIOJCXHF-UHFFFAOYSA-N
MW268.42 g/mol
LogP3.95
Rot. Bonds8

About octyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate

octyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 139998314) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is octyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameoctyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID139998314
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Nameoctyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCCCCCOC(=O)C1CC2C=CC1S2
InChIInChI=1S/C15H24O2S/c1-2-3-4-5-6-7-10-17-15(16)13-11-12-8-9-14(13)18-12/h8-9,12-14H,2-7,10-11H2,1H3
InChIKeyJODIDTQIOJCXHF-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 53.95
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'}

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Related Compounds

dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 70380617
4-O-[15-(4-dodecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentadecyl] 3-O-dodecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310748
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
4-O-[8-(4-undecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyoctyl] 3-O-undecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310677
4-O-[4-(4-nonoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl] 3-O-nonyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310635
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310720
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
diheptyl cyclopent-3-ene-1,2-dicarboxylate
CID 66930175
1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate
CID 152692056
1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69475853

Frequently Asked Questions

What is the IUPAC name of octyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of octyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 139998314) is octyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for octyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for octyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCCCCCOC(=O)C1CC2C=CC1S2.
What is the InChIKey of octyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JODIDTQIOJCXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S/c1-2-3-4-5-6-7-10-17-15(16)13-11-12-8-9-14(13)18-12/h8-9,12-14H,2-7,10-11H2,1H3.
What are the key properties of octyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate?
octyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 268.42 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 139998314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).