2-phenylethanedithioic acid;piperidine

C13H19NS2 — CID 15744009

IUPAC2-phenylethanedithioic acid;piperidine
SMILESC1CCNCC1.S=C(S)Cc1ccccc1
InChIInChI=1S/C8H8S2.C5H11N/c9-8(10)6-7-4-2-1-3-5-7;1-2-4-6-5-3-1/h1-5H,6H2,(H,9,10);6H,1-5H2
InChIKeyRTWKAIJEWPSAOF-UHFFFAOYSA-N
MW253.44 g/mol
LogP3.25
Rot. Bonds2

About 2-phenylethanedithioic acid;piperidine

2-phenylethanedithioic acid;piperidine (PubChem CID 15744009) has the molecular formula C13H19NS2 and a molecular weight of 253.44 g/mol. Its IUPAC name is 2-phenylethanedithioic acid;piperidine.

Molecular Properties

Compound Name2-phenylethanedithioic acid;piperidine
PubChem CID15744009
Molecular FormulaC13H19NS2
Molecular Weight253.44 g/mol
Exact Mass253.10
IUPAC Name2-phenylethanedithioic acid;piperidine
SMILESC1CCNCC1.S=C(S)Cc1ccccc1
InChIInChI=1S/C8H8S2.C5H11N/c9-8(10)6-7-4-2-1-3-5-7;1-2-4-6-5-3-1/h1-5H,6H2,(H,9,10);6H,1-5H2
InChIKeyRTWKAIJEWPSAOF-UHFFFAOYSA-N
XLogP3.25
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.44
LogP ≤ 53.25
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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Related Compounds

2-phenylethanedithioic acid;piperazine
CID 175289365
ethane;2-phenylethanedithioic acid
CID 144720057
2-phenylethanol;piperidine
CID 143551130
diphenylmethanethione;pyrrolidine
CID 175544055
ethane;ethylbenzene;pyrrolidine
CID 171827481
2-phenylacetaldehyde;pyrrolidine
CID 23356706
azane;bis(benzenecarbothioic S-acid);pyrrolidine
CID 175276149
1-(azepan-1-yl)-2-phenylethanethione
CID 19832475
1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 119418627
1-phenylpropane-2-thione
CID 19915653
dibenzyl(dithiocarboxy)azanium
CID 101383309
2-phenyl-N-piperidin-4-ylacetamide
CID 1445168

Frequently Asked Questions

What is the IUPAC name of 2-phenylethanedithioic acid;piperidine?
The IUPAC name of 2-phenylethanedithioic acid;piperidine (CID 15744009) is 2-phenylethanedithioic acid;piperidine.
What is the SMILES notation for 2-phenylethanedithioic acid;piperidine?
The canonical SMILES for 2-phenylethanedithioic acid;piperidine is C1CCNCC1.S=C(S)Cc1ccccc1.
What is the InChIKey of 2-phenylethanedithioic acid;piperidine?
The InChIKey is RTWKAIJEWPSAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8S2.C5H11N/c9-8(10)6-7-4-2-1-3-5-7;1-2-4-6-5-3-1/h1-5H,6H2,(H,9,10);6H,1-5H2.
What are the key properties of 2-phenylethanedithioic acid;piperidine?
2-phenylethanedithioic acid;piperidine has a molecular weight of 253.44 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethanedithioic acid;piperidine is sourced from PubChem (CID 15744009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).