(2,5-dihydroxyphenyl) 3-cyclopentyl-2-methylpropanedithioate

C15H20O2S2 — CID 145493651

IUPAC(2,5-dihydroxyphenyl) 3-cyclopentyl-2-methylpropanedithioate
SMILESCC(CC1CCCC1)C(=S)Sc1cc(O)ccc1O
InChIInChI=1S/C15H20O2S2/c1-10(8-11-4-2-3-5-11)15(18)19-14-9-12(16)6-7-13(14)17/h6-7,9-11,16-17H,2-5,8H2,1H3
InChIKeyDOFKNZDALQVAGN-UHFFFAOYSA-N
MW296.46 g/mol
LogP4.73
Rot. Bonds4

About (2,5-dihydroxyphenyl) 3-cyclopentyl-2-methylpropanedithioate

(2,5-dihydroxyphenyl) 3-cyclopentyl-2-methylpropanedithioate (PubChem CID 145493651) has the molecular formula C15H20O2S2 and a molecular weight of 296.46 g/mol. Its IUPAC name is (2,5-dihydroxyphenyl) 3-cyclopentyl-2-methylpropanedithioate.

Molecular Properties

Compound Name(2,5-dihydroxyphenyl) 3-cyclopentyl-2-methylpropanedithioate
PubChem CID145493651
Molecular FormulaC15H20O2S2
Molecular Weight296.46 g/mol
Exact Mass296.09
IUPAC Name(2,5-dihydroxyphenyl) 3-cyclopentyl-2-methylpropanedithioate
SMILESCC(CC1CCCC1)C(=S)Sc1cc(O)ccc1O
InChIInChI=1S/C15H20O2S2/c1-10(8-11-4-2-3-5-11)15(18)19-14-9-12(16)6-7-13(14)17/h6-7,9-11,16-17H,2-5,8H2,1H3
InChIKeyDOFKNZDALQVAGN-UHFFFAOYSA-N
XLogP4.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxyphenyl) 3-cyclopentyl-2-methylpropanedithioate?
The IUPAC name of (2,5-dihydroxyphenyl) 3-cyclopentyl-2-methylpropanedithioate (CID 145493651) is (2,5-dihydroxyphenyl) 3-cyclopentyl-2-methylpropanedithioate.
What is the SMILES notation for (2,5-dihydroxyphenyl) 3-cyclopentyl-2-methylpropanedithioate?
The canonical SMILES for (2,5-dihydroxyphenyl) 3-cyclopentyl-2-methylpropanedithioate is CC(CC1CCCC1)C(=S)Sc1cc(O)ccc1O.
What is the InChIKey of (2,5-dihydroxyphenyl) 3-cyclopentyl-2-methylpropanedithioate?
The InChIKey is DOFKNZDALQVAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S2/c1-10(8-11-4-2-3-5-11)15(18)19-14-9-12(16)6-7-13(14)17/h6-7,9-11,16-17H,2-5,8H2,1H3.
What are the key properties of (2,5-dihydroxyphenyl) 3-cyclopentyl-2-methylpropanedithioate?
(2,5-dihydroxyphenyl) 3-cyclopentyl-2-methylpropanedithioate has a molecular weight of 296.46 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxyphenyl) 3-cyclopentyl-2-methylpropanedithioate is sourced from PubChem (CID 145493651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).