2-(ethylamino)cyclopentene-1-carbodithioic acid

C8H13NS2 — CID 12048707

IUPAC2-(ethylamino)cyclopentene-1-carbodithioic acid
SMILESCCNC1=C(C(=S)S)CCC1
InChIInChI=1S/C8H13NS2/c1-2-9-7-5-3-4-6(7)8(10)11/h9H,2-5H2,1H3,(H,10,11)
InChIKeyYFZAGWWWFSLHKQ-UHFFFAOYSA-N
MW187.33 g/mol
LogP2.29
Rot. Bonds3

About 2-(ethylamino)cyclopentene-1-carbodithioic acid

2-(ethylamino)cyclopentene-1-carbodithioic acid (PubChem CID 12048707) has the molecular formula C8H13NS2 and a molecular weight of 187.33 g/mol. Its IUPAC name is 2-(ethylamino)cyclopentene-1-carbodithioic acid.

Molecular Properties

Compound Name2-(ethylamino)cyclopentene-1-carbodithioic acid
PubChem CID12048707
Molecular FormulaC8H13NS2
Molecular Weight187.33 g/mol
Exact Mass187.05
IUPAC Name2-(ethylamino)cyclopentene-1-carbodithioic acid
SMILESCCNC1=C(C(=S)S)CCC1
InChIInChI=1S/C8H13NS2/c1-2-9-7-5-3-4-6(7)8(10)11/h9H,2-5H2,1H3,(H,10,11)
InChIKeyYFZAGWWWFSLHKQ-UHFFFAOYSA-N
XLogP2.29
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)cyclopentene-1-carbodithioic acid?
The IUPAC name of 2-(ethylamino)cyclopentene-1-carbodithioic acid (CID 12048707) is 2-(ethylamino)cyclopentene-1-carbodithioic acid.
What is the SMILES notation for 2-(ethylamino)cyclopentene-1-carbodithioic acid?
The canonical SMILES for 2-(ethylamino)cyclopentene-1-carbodithioic acid is CCNC1=C(C(=S)S)CCC1.
What is the InChIKey of 2-(ethylamino)cyclopentene-1-carbodithioic acid?
The InChIKey is YFZAGWWWFSLHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS2/c1-2-9-7-5-3-4-6(7)8(10)11/h9H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-(ethylamino)cyclopentene-1-carbodithioic acid?
2-(ethylamino)cyclopentene-1-carbodithioic acid has a molecular weight of 187.33 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)cyclopentene-1-carbodithioic acid is sourced from PubChem (CID 12048707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).