[4-(1,3-dithiolan-2-yl)phenyl] cyclohexanecarboxylate

C16H20O2S2 — CID 670641

IUPAC[4-(1,3-dithiolan-2-yl)phenyl] cyclohexanecarboxylate
SMILESO=C(Oc1ccc(C2SCCS2)cc1)C1CCCCC1
InChIInChI=1S/C16H20O2S2/c17-15(12-4-2-1-3-5-12)18-14-8-6-13(7-9-14)16-19-10-11-20-16/h6-9,12,16H,1-5,10-11H2
InChIKeyPWZWILAULIEQKG-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.65
Rot. Bonds3

About [4-(1,3-dithiolan-2-yl)phenyl] cyclohexanecarboxylate

[4-(1,3-dithiolan-2-yl)phenyl] cyclohexanecarboxylate (PubChem CID 670641) has the molecular formula C16H20O2S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)phenyl] cyclohexanecarboxylate
PubChem CID670641
Molecular FormulaC16H20O2S2
Molecular Weight308.47 g/mol
Exact Mass308.09
IUPAC Name[4-(1,3-dithiolan-2-yl)phenyl] cyclohexanecarboxylate
SMILESO=C(Oc1ccc(C2SCCS2)cc1)C1CCCCC1
InChIInChI=1S/C16H20O2S2/c17-15(12-4-2-1-3-5-12)18-14-8-6-13(7-9-14)16-19-10-11-20-16/h6-9,12,16H,1-5,10-11H2
InChIKeyPWZWILAULIEQKG-UHFFFAOYSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
hydron;phenyl cycloheptanecarboxylate
CID 174768034
4-(cycloicosanecarbonyloxy)benzenesulfonic acid
CID 56638838
(4-phenylphenyl) cyclopentanecarboxylate
CID 1234522
(4-acetylphenyl) cyclobutanecarboxylate
CID 10536787
thiophen-3-yl cyclopentanecarboxylate
CID 70344436
[4-(1,3-dithiolan-2-yl)phenyl] 3,5-difluorobenzoate
CID 18286174
N-cyclooctyl-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55382021
(4-phenylphenyl) 4-(cyclohexanecarbonyloxy)benzoate
CID 20724345
[4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate
CID 849296
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
[4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate
CID 2743351

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] cyclohexanecarboxylate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] cyclohexanecarboxylate (CID 670641) is [4-(1,3-dithiolan-2-yl)phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)phenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)phenyl] cyclohexanecarboxylate is O=C(Oc1ccc(C2SCCS2)cc1)C1CCCCC1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)phenyl] cyclohexanecarboxylate?
The InChIKey is PWZWILAULIEQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S2/c17-15(12-4-2-1-3-5-12)18-14-8-6-13(7-9-14)16-19-10-11-20-16/h6-9,12,16H,1-5,10-11H2.
What are the key properties of [4-(1,3-dithiolan-2-yl)phenyl] cyclohexanecarboxylate?
[4-(1,3-dithiolan-2-yl)phenyl] cyclohexanecarboxylate has a molecular weight of 308.47 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 670641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).