methanethioyloxymethyl 2-[4-(hydroxymethyl)phenyl]benzoate

C16H14O4S — CID 21464234

IUPACmethanethioyloxymethyl 2-[4-(hydroxymethyl)phenyl]benzoate
SMILESO=C(OCOC=S)c1ccccc1-c1ccc(CO)cc1
InChIInChI=1S/C16H14O4S/c17-9-12-5-7-13(8-6-12)14-3-1-2-4-15(14)16(18)20-10-19-11-21/h1-8,11,17H,9-10H2
InChIKeyYSWFOMOPXRGKFZ-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.93
Rot. Bonds6

About methanethioyloxymethyl 2-[4-(hydroxymethyl)phenyl]benzoate

methanethioyloxymethyl 2-[4-(hydroxymethyl)phenyl]benzoate (PubChem CID 21464234) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is methanethioyloxymethyl 2-[4-(hydroxymethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethanethioyloxymethyl 2-[4-(hydroxymethyl)phenyl]benzoate
PubChem CID21464234
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Namemethanethioyloxymethyl 2-[4-(hydroxymethyl)phenyl]benzoate
SMILESO=C(OCOC=S)c1ccccc1-c1ccc(CO)cc1
InChIInChI=1S/C16H14O4S/c17-9-12-5-7-13(8-6-12)14-3-1-2-4-15(14)16(18)20-10-19-11-21/h1-8,11,17H,9-10H2
InChIKeyYSWFOMOPXRGKFZ-UHFFFAOYSA-N
XLogP2.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 2-(4-hydroxyphenyl)benzoate
CID 67639185
N'-amino-2-[4-(hydroxymethyl)phenyl]benzenecarboximidamide
CID 54093932
2-[2-[2-[2-(2-phenylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2-phenylbenzoate
CID 23024567
butyl 2-[4-(bromomethyl)phenyl]benzoate
CID 68720181
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
oxan-2-yl 2-[4-(hydroxymethyl)phenyl]benzoate
CID 21464246
ethyl 2-[4-(methylsulfonyloxymethyl)phenyl]benzoate
CID 21464175
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
ethyl 2-(4-propan-2-ylphenyl)benzoate
CID 59820247
(3,3-dimethyl-2-oxobutyl) 2-phenylbenzoate
CID 955183
methyl 2-[4-[(2-fluoroanilino)methyl]phenyl]benzoate
CID 134537275

Frequently Asked Questions

What is the IUPAC name of methanethioyloxymethyl 2-[4-(hydroxymethyl)phenyl]benzoate?
The IUPAC name of methanethioyloxymethyl 2-[4-(hydroxymethyl)phenyl]benzoate (CID 21464234) is methanethioyloxymethyl 2-[4-(hydroxymethyl)phenyl]benzoate.
What is the SMILES notation for methanethioyloxymethyl 2-[4-(hydroxymethyl)phenyl]benzoate?
The canonical SMILES for methanethioyloxymethyl 2-[4-(hydroxymethyl)phenyl]benzoate is O=C(OCOC=S)c1ccccc1-c1ccc(CO)cc1.
What is the InChIKey of methanethioyloxymethyl 2-[4-(hydroxymethyl)phenyl]benzoate?
The InChIKey is YSWFOMOPXRGKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S/c17-9-12-5-7-13(8-6-12)14-3-1-2-4-15(14)16(18)20-10-19-11-21/h1-8,11,17H,9-10H2.
What are the key properties of methanethioyloxymethyl 2-[4-(hydroxymethyl)phenyl]benzoate?
methanethioyloxymethyl 2-[4-(hydroxymethyl)phenyl]benzoate has a molecular weight of 302.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanethioyloxymethyl 2-[4-(hydroxymethyl)phenyl]benzoate is sourced from PubChem (CID 21464234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).