[4-(phenoxycarbothioyloxymethyl)phenyl] acetate

C16H14O4S — CID 154606053

IUPAC[4-(phenoxycarbothioyloxymethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(COC(=S)Oc2ccccc2)cc1
InChIInChI=1S/C16H14O4S/c1-12(17)19-15-9-7-13(8-10-15)11-18-16(21)20-14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyXTYMGVMOZIVHOW-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.49
Rot. Bonds4

About [4-(phenoxycarbothioyloxymethyl)phenyl] acetate

[4-(phenoxycarbothioyloxymethyl)phenyl] acetate (PubChem CID 154606053) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is [4-(phenoxycarbothioyloxymethyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(phenoxycarbothioyloxymethyl)phenyl] acetate
PubChem CID154606053
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Name[4-(phenoxycarbothioyloxymethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(COC(=S)Oc2ccccc2)cc1
InChIInChI=1S/C16H14O4S/c1-12(17)19-15-9-7-13(8-10-15)11-18-16(21)20-14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyXTYMGVMOZIVHOW-UHFFFAOYSA-N
XLogP3.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-acetyloxybenzoate
CID 734064
phenyl acetate;hydroiodide
CID 172788123
[4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate
CID 100983929
sodium;hydride;phenyl acetate
CID 159991718
lithium;hydride;phenyl acetate
CID 173276859
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid
CID 86217606
[4-(1-hydroxyethenoxy)phenyl]methyl acetate
CID 59935011
benzyl 3-acetyloxybenzoate
CID 11334719
[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate
CID 154605991
diphenyl carbonate;phenyl acetate
CID 90936233
benzyl acetate
CID 8785

Frequently Asked Questions

What is the IUPAC name of [4-(phenoxycarbothioyloxymethyl)phenyl] acetate?
The IUPAC name of [4-(phenoxycarbothioyloxymethyl)phenyl] acetate (CID 154606053) is [4-(phenoxycarbothioyloxymethyl)phenyl] acetate.
What is the SMILES notation for [4-(phenoxycarbothioyloxymethyl)phenyl] acetate?
The canonical SMILES for [4-(phenoxycarbothioyloxymethyl)phenyl] acetate is CC(=O)Oc1ccc(COC(=S)Oc2ccccc2)cc1.
What is the InChIKey of [4-(phenoxycarbothioyloxymethyl)phenyl] acetate?
The InChIKey is XTYMGVMOZIVHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S/c1-12(17)19-15-9-7-13(8-10-15)11-18-16(21)20-14-5-3-2-4-6-14/h2-10H,11H2,1H3.
What are the key properties of [4-(phenoxycarbothioyloxymethyl)phenyl] acetate?
[4-(phenoxycarbothioyloxymethyl)phenyl] acetate has a molecular weight of 302.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenoxycarbothioyloxymethyl)phenyl] acetate is sourced from PubChem (CID 154606053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).