(5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate

C13H14O4S — CID 86212389

IUPAC(5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate
SMILESCC1(COC(=O)c2ccccc2)COC(=S)OC1
InChIInChI=1S/C13H14O4S/c1-13(8-16-12(18)17-9-13)7-15-11(14)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyJPFVMCNTAGAEGP-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.18
Rot. Bonds3

About (5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate

(5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate (PubChem CID 86212389) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is (5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate.

Molecular Properties

Compound Name(5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate
PubChem CID86212389
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name(5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate
SMILESCC1(COC(=O)c2ccccc2)COC(=S)OC1
InChIInChI=1S/C13H14O4S/c1-13(8-16-12(18)17-9-13)7-15-11(14)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyJPFVMCNTAGAEGP-UHFFFAOYSA-N
XLogP2.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclopropyl)methyl benzoate
CID 10465127
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate
CID 163980482
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
CID 174589063
[(3aR,6S,6aR)-5-(benzoyloxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 93012588
[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]methyl benzoate
CID 134948763
(6-hydroxy-2,2,5-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 90429287
(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate
CID 58498505
ethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate
CID 142830162
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
(3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate
CID 123554530

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate?
The IUPAC name of (5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate (CID 86212389) is (5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate.
What is the SMILES notation for (5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate?
The canonical SMILES for (5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate is CC1(COC(=O)c2ccccc2)COC(=S)OC1.
What is the InChIKey of (5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate?
The InChIKey is JPFVMCNTAGAEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-13(8-16-12(18)17-9-13)7-15-11(14)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of (5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate?
(5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate has a molecular weight of 266.32 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate is sourced from PubChem (CID 86212389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).