methyl (E)-2-methyl-3-methylsulfanyl-3-pyrimidin-5-ylprop-2-enedithioate

C10H12N2S3 — CID 13494213

IUPACmethyl (E)-2-methyl-3-methylsulfanyl-3-pyrimidin-5-ylprop-2-enedithioate
SMILESCSC(=S)/C(C)=C(/SC)c1cncnc1
InChIInChI=1S/C10H12N2S3/c1-7(10(13)15-3)9(14-2)8-4-11-6-12-5-8/h4-6H,1-3H3/b9-7+
InChIKeyDQUZCPADVYZPMO-VQHVLOKHSA-N
MW256.42 g/mol
LogP3.26
Rot. Bonds3

About methyl (E)-2-methyl-3-methylsulfanyl-3-pyrimidin-5-ylprop-2-enedithioate

methyl (E)-2-methyl-3-methylsulfanyl-3-pyrimidin-5-ylprop-2-enedithioate (PubChem CID 13494213) has the molecular formula C10H12N2S3 and a molecular weight of 256.42 g/mol. Its IUPAC name is methyl (E)-2-methyl-3-methylsulfanyl-3-pyrimidin-5-ylprop-2-enedithioate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-3-methylsulfanyl-3-pyrimidin-5-ylprop-2-enedithioate
PubChem CID13494213
Molecular FormulaC10H12N2S3
Molecular Weight256.42 g/mol
Exact Mass256.02
IUPAC Namemethyl (E)-2-methyl-3-methylsulfanyl-3-pyrimidin-5-ylprop-2-enedithioate
SMILESCSC(=S)/C(C)=C(/SC)c1cncnc1
InChIInChI=1S/C10H12N2S3/c1-7(10(13)15-3)9(14-2)8-4-11-6-12-5-8/h4-6H,1-3H3/b9-7+
InChIKeyDQUZCPADVYZPMO-VQHVLOKHSA-N
XLogP3.26
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-3-methylsulfanyl-3-pyrimidin-5-ylprop-2-enedithioate?
The IUPAC name of methyl (E)-2-methyl-3-methylsulfanyl-3-pyrimidin-5-ylprop-2-enedithioate (CID 13494213) is methyl (E)-2-methyl-3-methylsulfanyl-3-pyrimidin-5-ylprop-2-enedithioate.
What is the SMILES notation for methyl (E)-2-methyl-3-methylsulfanyl-3-pyrimidin-5-ylprop-2-enedithioate?
The canonical SMILES for methyl (E)-2-methyl-3-methylsulfanyl-3-pyrimidin-5-ylprop-2-enedithioate is CSC(=S)/C(C)=C(/SC)c1cncnc1.
What is the InChIKey of methyl (E)-2-methyl-3-methylsulfanyl-3-pyrimidin-5-ylprop-2-enedithioate?
The InChIKey is DQUZCPADVYZPMO-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H12N2S3/c1-7(10(13)15-3)9(14-2)8-4-11-6-12-5-8/h4-6H,1-3H3/b9-7+.
What are the key properties of methyl (E)-2-methyl-3-methylsulfanyl-3-pyrimidin-5-ylprop-2-enedithioate?
methyl (E)-2-methyl-3-methylsulfanyl-3-pyrimidin-5-ylprop-2-enedithioate has a molecular weight of 256.42 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-3-methylsulfanyl-3-pyrimidin-5-ylprop-2-enedithioate is sourced from PubChem (CID 13494213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).