acetic acid;(3Z)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine

C19H23NO2S — CID 118796429

IUPACacetic acid;(3Z)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine
SMILESCC(=O)O.CNCC/C=C1/c2ccccc2CCc2sccc21
InChIInChI=1S/C17H19NS.C2H4O2/c1-18-11-4-7-15-14-6-3-2-5-13(14)8-9-17-16(15)10-12-19-17;1-2(3)4/h2-3,5-7,10,12,18H,4,8-9,11H2,1H3;1H3,(H,3,4)/b15-7-;
InChIKeyLGRYUIUQCWDBHC-DFPPEFKWSA-N
MW329.47 g/mol
LogP3.98
Rot. Bonds3

About acetic acid;(3Z)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine

acetic acid;(3Z)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine (PubChem CID 118796429) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is acetic acid;(3Z)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine.

Molecular Properties

Compound Nameacetic acid;(3Z)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine
PubChem CID118796429
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Nameacetic acid;(3Z)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine
SMILESCC(=O)O.CNCC/C=C1/c2ccccc2CCc2sccc21
InChIInChI=1S/C17H19NS.C2H4O2/c1-18-11-4-7-15-14-6-3-2-5-13(14)8-9-17-16(15)10-12-19-17;1-2(3)4/h2-3,5-7,10,12,18H,4,8-9,11H2,1H3;1H3,(H,3,4)/b15-7-;
InChIKeyLGRYUIUQCWDBHC-DFPPEFKWSA-N
XLogP3.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetic acid;(3Z)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(3Z)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine?
The IUPAC name of acetic acid;(3Z)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine (CID 118796429) is acetic acid;(3Z)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine.
What is the SMILES notation for acetic acid;(3Z)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine?
The canonical SMILES for acetic acid;(3Z)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine is CC(=O)O.CNCC/C=C1/c2ccccc2CCc2sccc21.
What is the InChIKey of acetic acid;(3Z)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine?
The InChIKey is LGRYUIUQCWDBHC-DFPPEFKWSA-N. The full InChI is InChI=1S/C17H19NS.C2H4O2/c1-18-11-4-7-15-14-6-3-2-5-13(14)8-9-17-16(15)10-12-19-17;1-2(3)4/h2-3,5-7,10,12,18H,4,8-9,11H2,1H3;1H3,(H,3,4)/b15-7-;.
What are the key properties of acetic acid;(3Z)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine?
acetic acid;(3Z)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine has a molecular weight of 329.47 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3Z)-N-methyl-3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine is sourced from PubChem (CID 118796429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).