methyl (4Z)-5-(ethylideneamino)-3-methylpenta-2,4-dienedithioate

C9H13NS2 — CID 90687127

IUPACmethyl (4Z)-5-(ethylideneamino)-3-methylpenta-2,4-dienedithioate
SMILESC/C=N/C=C\C(C)=CC(=S)SC
InChIInChI=1S/C9H13NS2/c1-4-10-6-5-8(2)7-9(11)12-3/h4-7H,1-3H3/b6-5-,8-7?,10-4+
InChIKeyHKCJIECLIXHJEI-NLVUVKERSA-N
MW199.34 g/mol
LogP3.23
Rot. Bonds3

About methyl (4Z)-5-(ethylideneamino)-3-methylpenta-2,4-dienedithioate

methyl (4Z)-5-(ethylideneamino)-3-methylpenta-2,4-dienedithioate (PubChem CID 90687127) has the molecular formula C9H13NS2 and a molecular weight of 199.34 g/mol. Its IUPAC name is methyl (4Z)-5-(ethylideneamino)-3-methylpenta-2,4-dienedithioate.

Molecular Properties

Compound Namemethyl (4Z)-5-(ethylideneamino)-3-methylpenta-2,4-dienedithioate
PubChem CID90687127
Molecular FormulaC9H13NS2
Molecular Weight199.34 g/mol
Exact Mass199.05
IUPAC Namemethyl (4Z)-5-(ethylideneamino)-3-methylpenta-2,4-dienedithioate
SMILESC/C=N/C=C\C(C)=CC(=S)SC
InChIInChI=1S/C9H13NS2/c1-4-10-6-5-8(2)7-9(11)12-3/h4-7H,1-3H3/b6-5-,8-7?,10-4+
InChIKeyHKCJIECLIXHJEI-NLVUVKERSA-N
XLogP3.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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)-5-(ethylideneamino)-3-methylpenta-2,4-dienedithioate?
The IUPAC name of methyl (4Z)-5-(ethylideneamino)-3-methylpenta-2,4-dienedithioate (CID 90687127) is methyl (4Z)-5-(ethylideneamino)-3-methylpenta-2,4-dienedithioate.
What is the SMILES notation for methyl (4Z)-5-(ethylideneamino)-3-methylpenta-2,4-dienedithioate?
The canonical SMILES for methyl (4Z)-5-(ethylideneamino)-3-methylpenta-2,4-dienedithioate is C/C=N/C=C\C(C)=CC(=S)SC.
What is the InChIKey of methyl (4Z)-5-(ethylideneamino)-3-methylpenta-2,4-dienedithioate?
The InChIKey is HKCJIECLIXHJEI-NLVUVKERSA-N. The full InChI is InChI=1S/C9H13NS2/c1-4-10-6-5-8(2)7-9(11)12-3/h4-7H,1-3H3/b6-5-,8-7?,10-4+.
What are the key properties of methyl (4Z)-5-(ethylideneamino)-3-methylpenta-2,4-dienedithioate?
methyl (4Z)-5-(ethylideneamino)-3-methylpenta-2,4-dienedithioate has a molecular weight of 199.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-5-(ethylideneamino)-3-methylpenta-2,4-dienedithioate is sourced from PubChem (CID 90687127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).