(3S)-3-[(Z)-hept-1-enyl]-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide

C16H24O2S — CID 134887074

IUPAC(3S)-3-[(Z)-hept-1-enyl]-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
SMILESCCCCC/C=C\C1C2C3C=CC(C3)C2CS1(=O)=O
InChIInChI=1S/C16H24O2S/c1-2-3-4-5-6-7-15-16-13-9-8-12(10-13)14(16)11-19(15,17)18/h6-9,12-16H,2-5,10-11H2,1H3/b7-6-
InChIKeyAMPDWRCDNURAPM-SREVYHEPSA-N
MW280.43 g/mol
LogP3.36
Rot. Bonds5

About (3S)-3-[(Z)-hept-1-enyl]-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide

(3S)-3-[(Z)-hept-1-enyl]-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide (PubChem CID 134887074) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is (3S)-3-[(Z)-hept-1-enyl]-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide.

Molecular Properties

Compound Name(3S)-3-[(Z)-hept-1-enyl]-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
PubChem CID134887074
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Name(3S)-3-[(Z)-hept-1-enyl]-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
SMILESCCCCC/C=C\C1C2C3C=CC(C3)C2CS1(=O)=O
InChIInChI=1S/C16H24O2S/c1-2-3-4-5-6-7-15-16-13-9-8-12(10-13)14(16)11-19(15,17)18/h6-9,12-16H,2-5,10-11H2,1H3/b7-6-
InChIKeyAMPDWRCDNURAPM-SREVYHEPSA-N
XLogP3.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4,7-Methanobenzo(b)thiophene, 2,3,3a,4,7,7a-hexahydro-1,1-dioxide, (3aalpha,4alpha,7alpha,7aalpha)-
CID 145259
4,7-Methanobenzo[c]thiophene, 1,3,3a,4,7,7a-hexahydro-2,2-dioxide
CID 145022
(2R,6S)-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 21122530
1,3-Diallyl-1,3,3a,4,7,7a-hexahydro-4,7-methano-2-benzothiophene 2,2-dioxide
CID 122205113
(1R,3S,3aR,4S,6R,6aS)-4,6-bis(ethenyl)-1,3-bis(hex-5-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide
CID 122205117
(1S,6S,8R,13R,14S,15R)-7lambda6-thiatetracyclo[11.2.1.06,15.08,14]hexadeca-2,11-diene 7,7-dioxide
CID 122205119
(3S)-3-[(E)-hept-1-enyl]-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 134887383
trimethyl-[(3R,5R)-5-methyl-4,4-dioxo-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-en-3-yl]silane
CID 134898114
(2R,3S,5R,6S)-3,5-bis(prop-2-enyl)-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 155929168
(1S,3R,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2lambda6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide
CID 155929169
(2S,3R,5S,6R)-3,5-bis(pent-4-enyl)-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 155929170
(1S,3R,3aS,4R,6S,6aR)-4,6-bis(ethenyl)-1,3-bis(pent-4-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide
CID 155929172

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(Z)-hept-1-enyl]-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide?
The IUPAC name of (3S)-3-[(Z)-hept-1-enyl]-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide (CID 134887074) is (3S)-3-[(Z)-hept-1-enyl]-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide.
What is the SMILES notation for (3S)-3-[(Z)-hept-1-enyl]-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide?
The canonical SMILES for (3S)-3-[(Z)-hept-1-enyl]-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide is CCCCC/C=C\C1C2C3C=CC(C3)C2CS1(=O)=O.
What is the InChIKey of (3S)-3-[(Z)-hept-1-enyl]-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide?
The InChIKey is AMPDWRCDNURAPM-SREVYHEPSA-N. The full InChI is InChI=1S/C16H24O2S/c1-2-3-4-5-6-7-15-16-13-9-8-12(10-13)14(16)11-19(15,17)18/h6-9,12-16H,2-5,10-11H2,1H3/b7-6-.
What are the key properties of (3S)-3-[(Z)-hept-1-enyl]-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide?
(3S)-3-[(Z)-hept-1-enyl]-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide has a molecular weight of 280.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(Z)-hept-1-enyl]-4λ6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide is sourced from PubChem (CID 134887074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).