2-[3-(sulfinatoamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

C18H18NO2S- — CID 123261654

IUPAC2-[3-(sulfinatoamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESO=S([O-])NCCC=C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C18H19NO2S/c20-22(21)19-13-5-10-18-16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)18/h1-4,6-10,19H,5,11-13H2,(H,20,21)/p-1
InChIKeyMQGLMBWDGPONBD-UHFFFAOYSA-M
MW312.41 g/mol
LogP2.99
Rot. Bonds4

About 2-[3-(sulfinatoamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

2-[3-(sulfinatoamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (PubChem CID 123261654) has the molecular formula C18H18NO2S- and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[3-(sulfinatoamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.

Molecular Properties

Compound Name2-[3-(sulfinatoamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
PubChem CID123261654
Molecular FormulaC18H18NO2S-
Molecular Weight312.41 g/mol
Exact Mass312.11
IUPAC Name2-[3-(sulfinatoamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESO=S([O-])NCCC=C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C18H19NO2S/c20-22(21)19-13-5-10-18-16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)18/h1-4,6-10,19H,5,11-13H2,(H,20,21)/p-1
InChIKeyMQGLMBWDGPONBD-UHFFFAOYSA-M
XLogP2.99
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine
CID 90668881
N-[(4-fluorophenyl)sulfonimidoyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
CID 166592829
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine oxide
CID 169433489
4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-1-imine
CID 89318646
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane
CID 117064953
trimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide
CID 134990261
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine chloride
CID 18415560
N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]nitrous amide
CID 165459181
4-[N-methyl-S-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propylamino]sulfonimidoyl]benzonitrile
CID 166592608
N-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide
CID 10203224
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;sulfuryl dichloride
CID 19964142
(3E)-3-[6,7-bis(ethenyl)-8,9-dihydrobenzo[7]annulen-5-ylidene]-N-methylpropan-1-amine;ethane
CID 143757919

Frequently Asked Questions

What is the IUPAC name of 2-[3-(sulfinatoamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The IUPAC name of 2-[3-(sulfinatoamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (CID 123261654) is 2-[3-(sulfinatoamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.
What is the SMILES notation for 2-[3-(sulfinatoamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The canonical SMILES for 2-[3-(sulfinatoamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is O=S([O-])NCCC=C1c2ccccc2CCc2ccccc21.
What is the InChIKey of 2-[3-(sulfinatoamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The InChIKey is MQGLMBWDGPONBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19NO2S/c20-22(21)19-13-5-10-18-16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)18/h1-4,6-10,19H,5,11-13H2,(H,20,21)/p-1.
What are the key properties of 2-[3-(sulfinatoamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
2-[3-(sulfinatoamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene has a molecular weight of 312.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(sulfinatoamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is sourced from PubChem (CID 123261654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).