4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane

C16H25NS — CID 142015385

IUPAC4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane
SMILESC=C/C=C\C1=C(C=C)SCC12CCNCC2.CC
InChIInChI=1S/C14H19NS.C2H6/c1-3-5-6-12-13(4-2)16-11-14(12)7-9-15-10-8-14;1-2/h3-6,15H,1-2,7-11H2;1-2H3/b6-5-;
InChIKeyTVJWYRFAECAIEM-YSMBQZINSA-N
MW263.45 g/mol
LogP4.31
Rot. Bonds3

About 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane

4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane (PubChem CID 142015385) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane
PubChem CID142015385
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane
SMILESC=C/C=C\C1=C(C=C)SCC12CCNCC2.CC
InChIInChI=1S/C14H19NS.C2H6/c1-3-5-6-12-13(4-2)16-11-14(12)7-9-15-10-8-14;1-2/h3-6,15H,1-2,7-11H2;1-2H3/b6-5-;
InChIKeyTVJWYRFAECAIEM-YSMBQZINSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane with MolForge

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Related Compounds

3-(1-Cyclohexa-2,4-dien-1-ylsulfanylethyl)piperidine
CID 91246908
4-[Cyclohexa-1,5-dien-1-yl(2,3-dihydrothiophen-2-yl)methylidene]piperidine
CID 141793653
3,4-Bis(ethenyl)-1-thia-8-azaspiro[4.5]dec-3-ene
CID 141834193
Ethane;3-ethenyl-4-methyl-2-methylsulfanyl-8-azaspiro[4.5]dec-3-ene
CID 141908181
4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane
CID 141908667
1'-Propan-2-ylspiro[2,6-dihydrocyclohepta[b]thiophene-3,4'-piperidine]
CID 141944257
3,4-Bis(ethenyl)-8-methyl-2-thia-8-azaspiro[4.5]dec-3-ene
CID 141944330
4-[(1Z)-buta-1,3-dienyl]-3,8-dimethyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane
CID 141944395
ethane;spiro[6,7-dihydro-2H-1-benzothiophene-3,4'-piperidine]
CID 142015041
4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane;ethene
CID 142015698
Spiro[2,8-dihydrocyclohepta[b]thiophene-3,4'-piperidine];hydrate
CID 142138352
4-methyl-4-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]sulfanylpiperidine
CID 142139236

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane (CID 142015385) is 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane is C=C/C=C\C1=C(C=C)SCC12CCNCC2.CC.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane?
The InChIKey is TVJWYRFAECAIEM-YSMBQZINSA-N. The full InChI is InChI=1S/C14H19NS.C2H6/c1-3-5-6-12-13(4-2)16-11-14(12)7-9-15-10-8-14;1-2/h3-6,15H,1-2,7-11H2;1-2H3/b6-5-;.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane?
4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane has a molecular weight of 263.45 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane is sourced from PubChem (CID 142015385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).