2-phenylethanedithioic acid;piperazine

C12H18N2S2 — CID 175289365

IUPAC2-phenylethanedithioic acid;piperazine
SMILESC1CNCCN1.S=C(S)Cc1ccccc1
InChIInChI=1S/C8H8S2.C4H10N2/c9-8(10)6-7-4-2-1-3-5-7;1-2-6-4-3-5-1/h1-5H,6H2,(H,9,10);5-6H,1-4H2
InChIKeyIFLWMNHHXQYPIX-UHFFFAOYSA-N
MW254.42 g/mol
LogP1.67
Rot. Bonds2

About 2-phenylethanedithioic acid;piperazine

2-phenylethanedithioic acid;piperazine (PubChem CID 175289365) has the molecular formula C12H18N2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 2-phenylethanedithioic acid;piperazine.

Molecular Properties

Compound Name2-phenylethanedithioic acid;piperazine
PubChem CID175289365
Molecular FormulaC12H18N2S2
Molecular Weight254.42 g/mol
Exact Mass254.09
IUPAC Name2-phenylethanedithioic acid;piperazine
SMILESC1CNCCN1.S=C(S)Cc1ccccc1
InChIInChI=1S/C8H8S2.C4H10N2/c9-8(10)6-7-4-2-1-3-5-7;1-2-6-4-3-5-1/h1-5H,6H2,(H,9,10);5-6H,1-4H2
InChIKeyIFLWMNHHXQYPIX-UHFFFAOYSA-N
XLogP1.67
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethanedithioic acid;piperidine
CID 15744009
ethane;2-phenylethanedithioic acid
CID 144720057
1-phenylpropane-2-thione
CID 19915653
2-phenylethanol;piperidine
CID 143551130
diphenylmethanethione;pyrrolidine
CID 175544055
2-phenyl-N-piperidin-4-ylacetamide
CID 1445168
ethane;ethylbenzene;pyrrolidine
CID 171827481
2-phenylacetaldehyde;pyrrolidine
CID 23356706
2-phenyl-N-(2-phenylacetyl)-N-piperidin-4-ylacetamide
CID 173425249
1-phenyl-4-piperazin-1-ylbut-3-en-2-one
CID 71071911
1-[(Z)-2-benzylbut-2-enyl]piperazine
CID 22628674
benzene;fluorobenzene;piperazine
CID 161000985

Frequently Asked Questions

What is the IUPAC name of 2-phenylethanedithioic acid;piperazine?
The IUPAC name of 2-phenylethanedithioic acid;piperazine (CID 175289365) is 2-phenylethanedithioic acid;piperazine.
What is the SMILES notation for 2-phenylethanedithioic acid;piperazine?
The canonical SMILES for 2-phenylethanedithioic acid;piperazine is C1CNCCN1.S=C(S)Cc1ccccc1.
What is the InChIKey of 2-phenylethanedithioic acid;piperazine?
The InChIKey is IFLWMNHHXQYPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8S2.C4H10N2/c9-8(10)6-7-4-2-1-3-5-7;1-2-6-4-3-5-1/h1-5H,6H2,(H,9,10);5-6H,1-4H2.
What are the key properties of 2-phenylethanedithioic acid;piperazine?
2-phenylethanedithioic acid;piperazine has a molecular weight of 254.42 g/mol, XLogP of 1.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethanedithioic acid;piperazine is sourced from PubChem (CID 175289365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).