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

C17H29NS — CID 142015698

IUPAC4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane;ethene
SMILESC=C.C=C/C=C\C1=C(C)SCC12CCNCC2.CC
InChIInChI=1S/C13H19NS.C2H6.C2H4/c1-3-4-5-12-11(2)15-10-13(12)6-8-14-9-7-13;2*1-2/h3-5,14H,1,6-10H2,2H3;1-2H3;1-2H2/b5-4-;;
InChIKeyUOAVSKIVHKXFFL-WNCVTPEDSA-N
MW279.49 g/mol
LogP4.95
Rot. Bonds2

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

4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane;ethene (PubChem CID 142015698) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane;ethene.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane;ethene
PubChem CID142015698
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane;ethene
SMILESC=C.C=C/C=C\C1=C(C)SCC12CCNCC2.CC
InChIInChI=1S/C13H19NS.C2H6.C2H4/c1-3-4-5-12-11(2)15-10-13(12)6-8-14-9-7-13;2*1-2/h3-5,14H,1,6-10H2,2H3;1-2H3;1-2H2/b5-4-;;
InChIKeyUOAVSKIVHKXFFL-WNCVTPEDSA-N
XLogP4.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane;ethene 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-ethenyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane
CID 142015385
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-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane;ethene?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane;ethene (CID 142015698) is 4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane;ethene.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane;ethene?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane;ethene is C=C.C=C/C=C\C1=C(C)SCC12CCNCC2.CC.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane;ethene?
The InChIKey is UOAVSKIVHKXFFL-WNCVTPEDSA-N. The full InChI is InChI=1S/C13H19NS.C2H6.C2H4/c1-3-4-5-12-11(2)15-10-13(12)6-8-14-9-7-13;2*1-2/h3-5,14H,1,6-10H2,2H3;1-2H3;1-2H2/b5-4-;;.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane;ethene?
4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane;ethene has a molecular weight of 279.49 g/mol, XLogP of 4.95, 2 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-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane;ethene is sourced from PubChem (CID 142015698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).