methyl (4Z,5Z,7E)-4-butan-2-ylidene-7-(methylamino)nona-5,7-dienedithioate

C15H25NS2 — CID 167102718

IUPACmethyl (4Z,5Z,7E)-4-butan-2-ylidene-7-(methylamino)nona-5,7-dienedithioate
SMILESC/C=C(\C=C/C(CCC(=S)SC)=C(/C)CC)NC
InChIInChI=1S/C15H25NS2/c1-6-12(3)13(9-11-15(17)18-5)8-10-14(7-2)16-4/h7-8,10,16H,6,9,11H2,1-5H3/b10-8-,13-12+,14-7+
InChIKeyQYVJLGRCKPWDER-PCULECFHSA-N
MW283.51 g/mol
LogP4.86
Rot. Bonds7

About methyl (4Z,5Z,7E)-4-butan-2-ylidene-7-(methylamino)nona-5,7-dienedithioate

methyl (4Z,5Z,7E)-4-butan-2-ylidene-7-(methylamino)nona-5,7-dienedithioate (PubChem CID 167102718) has the molecular formula C15H25NS2 and a molecular weight of 283.51 g/mol. Its IUPAC name is methyl (4Z,5Z,7E)-4-butan-2-ylidene-7-(methylamino)nona-5,7-dienedithioate.

Molecular Properties

Compound Namemethyl (4Z,5Z,7E)-4-butan-2-ylidene-7-(methylamino)nona-5,7-dienedithioate
PubChem CID167102718
Molecular FormulaC15H25NS2
Molecular Weight283.51 g/mol
Exact Mass283.14
IUPAC Namemethyl (4Z,5Z,7E)-4-butan-2-ylidene-7-(methylamino)nona-5,7-dienedithioate
SMILESC/C=C(\C=C/C(CCC(=S)SC)=C(/C)CC)NC
InChIInChI=1S/C15H25NS2/c1-6-12(3)13(9-11-15(17)18-5)8-10-14(7-2)16-4/h7-8,10,16H,6,9,11H2,1-5H3/b10-8-,13-12+,14-7+
InChIKeyQYVJLGRCKPWDER-PCULECFHSA-N
XLogP4.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z,5Z,7E)-4-butan-2-ylidene-7-(methylamino)nona-5,7-dienedithioate?
The IUPAC name of methyl (4Z,5Z,7E)-4-butan-2-ylidene-7-(methylamino)nona-5,7-dienedithioate (CID 167102718) is methyl (4Z,5Z,7E)-4-butan-2-ylidene-7-(methylamino)nona-5,7-dienedithioate.
What is the SMILES notation for methyl (4Z,5Z,7E)-4-butan-2-ylidene-7-(methylamino)nona-5,7-dienedithioate?
The canonical SMILES for methyl (4Z,5Z,7E)-4-butan-2-ylidene-7-(methylamino)nona-5,7-dienedithioate is C/C=C(\C=C/C(CCC(=S)SC)=C(/C)CC)NC.
What is the InChIKey of methyl (4Z,5Z,7E)-4-butan-2-ylidene-7-(methylamino)nona-5,7-dienedithioate?
The InChIKey is QYVJLGRCKPWDER-PCULECFHSA-N. The full InChI is InChI=1S/C15H25NS2/c1-6-12(3)13(9-11-15(17)18-5)8-10-14(7-2)16-4/h7-8,10,16H,6,9,11H2,1-5H3/b10-8-,13-12+,14-7+.
What are the key properties of methyl (4Z,5Z,7E)-4-butan-2-ylidene-7-(methylamino)nona-5,7-dienedithioate?
methyl (4Z,5Z,7E)-4-butan-2-ylidene-7-(methylamino)nona-5,7-dienedithioate has a molecular weight of 283.51 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,5Z,7E)-4-butan-2-ylidene-7-(methylamino)nona-5,7-dienedithioate is sourced from PubChem (CID 167102718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).