(1-ethylcyclohexa-2,4-dien-1-yl) 2-phenylpropanedithioate

C17H20S2 — CID 174908253

IUPAC(1-ethylcyclohexa-2,4-dien-1-yl) 2-phenylpropanedithioate
SMILESCCC1(SC(=S)C(C)c2ccccc2)C=CC=CC1
InChIInChI=1S/C17H20S2/c1-3-17(12-8-5-9-13-17)19-16(18)14(2)15-10-6-4-7-11-15/h4-12,14H,3,13H2,1-2H3
InChIKeyPQRHHYABFJUKPG-UHFFFAOYSA-N
MW288.48 g/mol
LogP5.52
Rot. Bonds4

About (1-ethylcyclohexa-2,4-dien-1-yl) 2-phenylpropanedithioate

(1-ethylcyclohexa-2,4-dien-1-yl) 2-phenylpropanedithioate (PubChem CID 174908253) has the molecular formula C17H20S2 and a molecular weight of 288.48 g/mol. Its IUPAC name is (1-ethylcyclohexa-2,4-dien-1-yl) 2-phenylpropanedithioate.

Molecular Properties

Compound Name(1-ethylcyclohexa-2,4-dien-1-yl) 2-phenylpropanedithioate
PubChem CID174908253
Molecular FormulaC17H20S2
Molecular Weight288.48 g/mol
Exact Mass288.10
IUPAC Name(1-ethylcyclohexa-2,4-dien-1-yl) 2-phenylpropanedithioate
SMILESCCC1(SC(=S)C(C)c2ccccc2)C=CC=CC1
InChIInChI=1S/C17H20S2/c1-3-17(12-8-5-9-13-17)19-16(18)14(2)15-10-6-4-7-11-15/h4-12,14H,3,13H2,1-2H3
InChIKeyPQRHHYABFJUKPG-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexa-2,4-dien-1-yl) 2-phenylpropanedithioate?
The IUPAC name of (1-ethylcyclohexa-2,4-dien-1-yl) 2-phenylpropanedithioate (CID 174908253) is (1-ethylcyclohexa-2,4-dien-1-yl) 2-phenylpropanedithioate.
What is the SMILES notation for (1-ethylcyclohexa-2,4-dien-1-yl) 2-phenylpropanedithioate?
The canonical SMILES for (1-ethylcyclohexa-2,4-dien-1-yl) 2-phenylpropanedithioate is CCC1(SC(=S)C(C)c2ccccc2)C=CC=CC1.
What is the InChIKey of (1-ethylcyclohexa-2,4-dien-1-yl) 2-phenylpropanedithioate?
The InChIKey is PQRHHYABFJUKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20S2/c1-3-17(12-8-5-9-13-17)19-16(18)14(2)15-10-6-4-7-11-15/h4-12,14H,3,13H2,1-2H3.
What are the key properties of (1-ethylcyclohexa-2,4-dien-1-yl) 2-phenylpropanedithioate?
(1-ethylcyclohexa-2,4-dien-1-yl) 2-phenylpropanedithioate has a molecular weight of 288.48 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexa-2,4-dien-1-yl) 2-phenylpropanedithioate is sourced from PubChem (CID 174908253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).