methyl pyrrole-1-carbodithioate

C6H7NS2 — CID 2363263

IUPACmethyl pyrrole-1-carbodithioate
SMILESCSC(=S)n1cccc1
InChIInChI=1S/C6H7NS2/c1-9-6(8)7-4-2-3-5-7/h2-5H,1H3
InChIKeyZJQCKWHXFKLZDR-UHFFFAOYSA-N
MW157.26 g/mol
LogP1.98
Rot. Bonds

About methyl pyrrole-1-carbodithioate

methyl pyrrole-1-carbodithioate (PubChem CID 2363263) has the molecular formula C6H7NS2 and a molecular weight of 157.26 g/mol. Its IUPAC name is methyl pyrrole-1-carbodithioate.

Molecular Properties

Compound Namemethyl pyrrole-1-carbodithioate
PubChem CID2363263
Molecular FormulaC6H7NS2
Molecular Weight157.26 g/mol
Exact Mass157.00
IUPAC Namemethyl pyrrole-1-carbodithioate
SMILESCSC(=S)n1cccc1
InChIInChI=1S/C6H7NS2/c1-9-6(8)7-4-2-3-5-7/h2-5H,1H3
InChIKeyZJQCKWHXFKLZDR-UHFFFAOYSA-N
XLogP1.98
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 7304
CID 7304
CID 185226
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CID 96527
CID 96527
CID 527525
CID 527525
CID 10891397
CID 10891397
CID 68529
CID 68529
CID 2769397
CID 2769397
CID 43394750
CID 43394750
CID 557117
CID 557117
CID 19863974
CID 19863974
CID 23279512
CID 23279512
CID 10898667
CID 10898667

Frequently Asked Questions

What is the IUPAC name of methyl pyrrole-1-carbodithioate?
The IUPAC name of methyl pyrrole-1-carbodithioate (CID 2363263) is methyl pyrrole-1-carbodithioate.
What is the SMILES notation for methyl pyrrole-1-carbodithioate?
The canonical SMILES for methyl pyrrole-1-carbodithioate is CSC(=S)n1cccc1.
What is the InChIKey of methyl pyrrole-1-carbodithioate?
The InChIKey is ZJQCKWHXFKLZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS2/c1-9-6(8)7-4-2-3-5-7/h2-5H,1H3.
What are the key properties of methyl pyrrole-1-carbodithioate?
methyl pyrrole-1-carbodithioate has a molecular weight of 157.26 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl pyrrole-1-carbodithioate is sourced from PubChem (CID 2363263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).