phenyl 1,3-dithiolane-2-carboxylate

C10H10O2S2 — CID 23338919

IUPACphenyl 1,3-dithiolane-2-carboxylate
SMILESO=C(Oc1ccccc1)C1SCCS1
InChIInChI=1S/C10H10O2S2/c11-9(10-13-6-7-14-10)12-8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyXCAXDSVBWCYQBE-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.40
Rot. Bonds2

About phenyl 1,3-dithiolane-2-carboxylate

phenyl 1,3-dithiolane-2-carboxylate (PubChem CID 23338919) has the molecular formula C10H10O2S2 and a molecular weight of 226.32 g/mol. Its IUPAC name is phenyl 1,3-dithiolane-2-carboxylate.

Molecular Properties

Compound Namephenyl 1,3-dithiolane-2-carboxylate
PubChem CID23338919
Molecular FormulaC10H10O2S2
Molecular Weight226.32 g/mol
Exact Mass226.01
IUPAC Namephenyl 1,3-dithiolane-2-carboxylate
SMILESO=C(Oc1ccccc1)C1SCCS1
InChIInChI=1S/C10H10O2S2/c11-9(10-13-6-7-14-10)12-8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyXCAXDSVBWCYQBE-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.40
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

trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 15685593
hydron;phenyl cycloheptanecarboxylate
CID 174768034
benzyl 1,3-dithiane-2-carboxylate
CID 21464099
diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylate
CID 153329333
phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 580412
phenyl 2-phenylcyclobutane-1-carboxylate
CID 143786245
phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 170698854
1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate
CID 174407037
[(2S,4S)-4-(phenoxycarbonyloxymethyl)thietan-2-yl]methyl phenyl carbonate
CID 54043254
phenyl (3S)-pyrrolidine-3-carboxylate
CID 130688527
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
phenoxycarbonylboronic acid
CID 67066980

Frequently Asked Questions

What is the IUPAC name of phenyl 1,3-dithiolane-2-carboxylate?
The IUPAC name of phenyl 1,3-dithiolane-2-carboxylate (CID 23338919) is phenyl 1,3-dithiolane-2-carboxylate.
What is the SMILES notation for phenyl 1,3-dithiolane-2-carboxylate?
The canonical SMILES for phenyl 1,3-dithiolane-2-carboxylate is O=C(Oc1ccccc1)C1SCCS1.
What is the InChIKey of phenyl 1,3-dithiolane-2-carboxylate?
The InChIKey is XCAXDSVBWCYQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S2/c11-9(10-13-6-7-14-10)12-8-4-2-1-3-5-8/h1-5,10H,6-7H2.
What are the key properties of phenyl 1,3-dithiolane-2-carboxylate?
phenyl 1,3-dithiolane-2-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1,3-dithiolane-2-carboxylate is sourced from PubChem (CID 23338919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).