(2-methylpyrrole-1-carbothioyl)sulfanyl 2-methylpyrrole-1-carbodithioate

C12H12N2S4 — CID 162643071

IUPAC(2-methylpyrrole-1-carbothioyl)sulfanyl 2-methylpyrrole-1-carbodithioate
SMILESCc1cccn1C(=S)SSC(=S)n1cccc1C
InChIInChI=1S/C12H12N2S4/c1-9-5-3-7-13(9)11(15)17-18-12(16)14-8-4-6-10(14)2/h3-8H,1-2H3
InChIKeySRJLNUGVUCSPLT-UHFFFAOYSA-N
MW312.51 g/mol
LogP4.25
Rot. Bonds

About (2-methylpyrrole-1-carbothioyl)sulfanyl 2-methylpyrrole-1-carbodithioate

(2-methylpyrrole-1-carbothioyl)sulfanyl 2-methylpyrrole-1-carbodithioate (PubChem CID 162643071) has the molecular formula C12H12N2S4 and a molecular weight of 312.51 g/mol. Its IUPAC name is (2-methylpyrrole-1-carbothioyl)sulfanyl 2-methylpyrrole-1-carbodithioate.

Molecular Properties

Compound Name(2-methylpyrrole-1-carbothioyl)sulfanyl 2-methylpyrrole-1-carbodithioate
PubChem CID162643071
Molecular FormulaC12H12N2S4
Molecular Weight312.51 g/mol
Exact Mass311.99
IUPAC Name(2-methylpyrrole-1-carbothioyl)sulfanyl 2-methylpyrrole-1-carbodithioate
SMILESCc1cccn1C(=S)SSC(=S)n1cccc1C
InChIInChI=1S/C12H12N2S4/c1-9-5-3-7-13(9)11(15)17-18-12(16)14-8-4-6-10(14)2/h3-8H,1-2H3
InChIKeySRJLNUGVUCSPLT-UHFFFAOYSA-N
XLogP4.25
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylpyrrole-1-carbothioyl)sulfanyl 2-methylpyrrole-1-carbodithioate?
The IUPAC name of (2-methylpyrrole-1-carbothioyl)sulfanyl 2-methylpyrrole-1-carbodithioate (CID 162643071) is (2-methylpyrrole-1-carbothioyl)sulfanyl 2-methylpyrrole-1-carbodithioate.
What is the SMILES notation for (2-methylpyrrole-1-carbothioyl)sulfanyl 2-methylpyrrole-1-carbodithioate?
The canonical SMILES for (2-methylpyrrole-1-carbothioyl)sulfanyl 2-methylpyrrole-1-carbodithioate is Cc1cccn1C(=S)SSC(=S)n1cccc1C.
What is the InChIKey of (2-methylpyrrole-1-carbothioyl)sulfanyl 2-methylpyrrole-1-carbodithioate?
The InChIKey is SRJLNUGVUCSPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S4/c1-9-5-3-7-13(9)11(15)17-18-12(16)14-8-4-6-10(14)2/h3-8H,1-2H3.
What are the key properties of (2-methylpyrrole-1-carbothioyl)sulfanyl 2-methylpyrrole-1-carbodithioate?
(2-methylpyrrole-1-carbothioyl)sulfanyl 2-methylpyrrole-1-carbodithioate has a molecular weight of 312.51 g/mol, XLogP of 4.25, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrrole-1-carbothioyl)sulfanyl 2-methylpyrrole-1-carbodithioate is sourced from PubChem (CID 162643071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).