(4-hydroxyphenyl) 4-(dithiolan-3-yl)butanoate

C13H16O3S2 — CID 25132801

IUPAC(4-hydroxyphenyl) 4-(dithiolan-3-yl)butanoate
SMILESO=C(CCCC1CCSS1)Oc1ccc(O)cc1
InChIInChI=1S/C13H16O3S2/c14-10-4-6-11(7-5-10)16-13(15)3-1-2-12-8-9-17-18-12/h4-7,12,14H,1-3,8-9H2
InChIKeyLXMSMEMJUJNTIY-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.62
Rot. Bonds5

About (4-hydroxyphenyl) 4-(dithiolan-3-yl)butanoate

(4-hydroxyphenyl) 4-(dithiolan-3-yl)butanoate (PubChem CID 25132801) has the molecular formula C13H16O3S2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (4-hydroxyphenyl) 4-(dithiolan-3-yl)butanoate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 4-(dithiolan-3-yl)butanoate
PubChem CID25132801
Molecular FormulaC13H16O3S2
Molecular Weight284.40 g/mol
Exact Mass284.05
IUPAC Name(4-hydroxyphenyl) 4-(dithiolan-3-yl)butanoate
SMILESO=C(CCCC1CCSS1)Oc1ccc(O)cc1
InChIInChI=1S/C13H16O3S2/c14-10-4-6-11(7-5-10)16-13(15)3-1-2-12-8-9-17-18-12/h4-7,12,14H,1-3,8-9H2
InChIKeyLXMSMEMJUJNTIY-UHFFFAOYSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(4-hydroxyphenyl) hexanedioate
CID 66769037
(2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate
CID 59617501
(2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate
CID 59487804
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575
(4-acetamidophenyl) (2S)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) (2R)-2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 2-(acetylsulfanylmethyl)-4-oxopentanoate;(4-acetamidophenyl) 5-(dithiolan-3-yl)pentanoate;(4-acetamidophenyl) (2S)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) (2R)-4-oxo-2-(sulfanylmethyl)pentanoate;(4-acetamidophenyl) 4-oxo-2-(sulfanylmethyl)pentanoate
CID 158316848
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
(4-hydroxyphenyl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87282461
3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate
CID 162665736
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963109
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate
CID 178179210
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 4-(dithiolan-3-yl)butanoate?
The IUPAC name of (4-hydroxyphenyl) 4-(dithiolan-3-yl)butanoate (CID 25132801) is (4-hydroxyphenyl) 4-(dithiolan-3-yl)butanoate.
What is the SMILES notation for (4-hydroxyphenyl) 4-(dithiolan-3-yl)butanoate?
The canonical SMILES for (4-hydroxyphenyl) 4-(dithiolan-3-yl)butanoate is O=C(CCCC1CCSS1)Oc1ccc(O)cc1.
What is the InChIKey of (4-hydroxyphenyl) 4-(dithiolan-3-yl)butanoate?
The InChIKey is LXMSMEMJUJNTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S2/c14-10-4-6-11(7-5-10)16-13(15)3-1-2-12-8-9-17-18-12/h4-7,12,14H,1-3,8-9H2.
What are the key properties of (4-hydroxyphenyl) 4-(dithiolan-3-yl)butanoate?
(4-hydroxyphenyl) 4-(dithiolan-3-yl)butanoate has a molecular weight of 284.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 4-(dithiolan-3-yl)butanoate is sourced from PubChem (CID 25132801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).