methyl 2-pyridin-3-ylthiane-2-carbodithioate

C12H15NS3 — CID 11777886

IUPACmethyl 2-pyridin-3-ylthiane-2-carbodithioate
SMILESCSC(=S)C1(c2cccnc2)CCCCS1
InChIInChI=1S/C12H15NS3/c1-15-11(14)12(6-2-3-8-16-12)10-5-4-7-13-9-10/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyAKXKDRAXEUJFHX-UHFFFAOYSA-N
MW269.46 g/mol
LogP3.88
Rot. Bonds2

About methyl 2-pyridin-3-ylthiane-2-carbodithioate

methyl 2-pyridin-3-ylthiane-2-carbodithioate (PubChem CID 11777886) has the molecular formula C12H15NS3 and a molecular weight of 269.46 g/mol. Its IUPAC name is methyl 2-pyridin-3-ylthiane-2-carbodithioate.

Molecular Properties

Compound Namemethyl 2-pyridin-3-ylthiane-2-carbodithioate
PubChem CID11777886
Molecular FormulaC12H15NS3
Molecular Weight269.46 g/mol
Exact Mass269.04
IUPAC Namemethyl 2-pyridin-3-ylthiane-2-carbodithioate
SMILESCSC(=S)C1(c2cccnc2)CCCCS1
InChIInChI=1S/C12H15NS3/c1-15-11(14)12(6-2-3-8-16-12)10-5-4-7-13-9-10/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyAKXKDRAXEUJFHX-UHFFFAOYSA-N
XLogP3.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-pyridin-3-ylthiane-2-carbodithioate?
The IUPAC name of methyl 2-pyridin-3-ylthiane-2-carbodithioate (CID 11777886) is methyl 2-pyridin-3-ylthiane-2-carbodithioate.
What is the SMILES notation for methyl 2-pyridin-3-ylthiane-2-carbodithioate?
The canonical SMILES for methyl 2-pyridin-3-ylthiane-2-carbodithioate is CSC(=S)C1(c2cccnc2)CCCCS1.
What is the InChIKey of methyl 2-pyridin-3-ylthiane-2-carbodithioate?
The InChIKey is AKXKDRAXEUJFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS3/c1-15-11(14)12(6-2-3-8-16-12)10-5-4-7-13-9-10/h4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of methyl 2-pyridin-3-ylthiane-2-carbodithioate?
methyl 2-pyridin-3-ylthiane-2-carbodithioate has a molecular weight of 269.46 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pyridin-3-ylthiane-2-carbodithioate is sourced from PubChem (CID 11777886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).