ethane;2-phenylethanedithioic acid

C10H14S2 — CID 144720057

IUPACethane;2-phenylethanedithioic acid
SMILESCC.S=C(S)Cc1ccccc1
InChIInChI=1S/C8H8S2.C2H6/c9-8(10)6-7-4-2-1-3-5-7;1-2/h1-5H,6H2,(H,9,10);1-2H3
InChIKeyRTSAQFCNBYPQRJ-UHFFFAOYSA-N
MW198.36 g/mol
LogP3.51
Rot. Bonds2

About ethane;2-phenylethanedithioic acid

ethane;2-phenylethanedithioic acid (PubChem CID 144720057) has the molecular formula C10H14S2 and a molecular weight of 198.36 g/mol. Its IUPAC name is ethane;2-phenylethanedithioic acid.

Molecular Properties

Compound Nameethane;2-phenylethanedithioic acid
PubChem CID144720057
Molecular FormulaC10H14S2
Molecular Weight198.36 g/mol
Exact Mass198.05
IUPAC Nameethane;2-phenylethanedithioic acid
SMILESCC.S=C(S)Cc1ccccc1
InChIInChI=1S/C8H8S2.C2H6/c9-8(10)6-7-4-2-1-3-5-7;1-2/h1-5H,6H2,(H,9,10);1-2H3
InChIKeyRTSAQFCNBYPQRJ-UHFFFAOYSA-N
XLogP3.51
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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
2-phenylethanedithioic acid;piperidine
CID 15744009
1-phenylpropane-2-thione
CID 19915653
ethane;1-hydroxy-3-phenylpropan-2-one
CID 91537381
O-tert-butyl 2-phenylethanethioate
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benzene;1-phenylpropan-2-one
CID 21430852
(E)-1-phenylbut-2-en-2-ol
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1-(2-methylpropylselanyl)-2-phenylethanethione
CID 134872162
N-(2-phenylethanethioyl)acetamide
CID 130016575
3-phenyl-2-sulfanylidenepropanamide
CID 22372575
1,3-diphenylpropan-2-ylidenezirconium(2+)
CID 22171883

Frequently Asked Questions

What is the IUPAC name of ethane;2-phenylethanedithioic acid?
The IUPAC name of ethane;2-phenylethanedithioic acid (CID 144720057) is ethane;2-phenylethanedithioic acid.
What is the SMILES notation for ethane;2-phenylethanedithioic acid?
The canonical SMILES for ethane;2-phenylethanedithioic acid is CC.S=C(S)Cc1ccccc1.
What is the InChIKey of ethane;2-phenylethanedithioic acid?
The InChIKey is RTSAQFCNBYPQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8S2.C2H6/c9-8(10)6-7-4-2-1-3-5-7;1-2/h1-5H,6H2,(H,9,10);1-2H3.
What are the key properties of ethane;2-phenylethanedithioic acid?
ethane;2-phenylethanedithioic acid has a molecular weight of 198.36 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-phenylethanedithioic acid is sourced from PubChem (CID 144720057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).