(2-methyl-6-phenylsulfanyloxan-3-yl) acetate

C14H18O3S — CID 58766983

IUPAC(2-methyl-6-phenylsulfanyloxan-3-yl) acetate
SMILESCC(=O)OC1CCC(Sc2ccccc2)OC1C
InChIInChI=1S/C14H18O3S/c1-10-13(17-11(2)15)8-9-14(16-10)18-12-6-4-3-5-7-12/h3-7,10,13-14H,8-9H2,1-2H3
InChIKeyLZRVYXBGKALBDN-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.24
Rot. Bonds3

About (2-methyl-6-phenylsulfanyloxan-3-yl) acetate

(2-methyl-6-phenylsulfanyloxan-3-yl) acetate (PubChem CID 58766983) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is (2-methyl-6-phenylsulfanyloxan-3-yl) acetate.

Molecular Properties

Compound Name(2-methyl-6-phenylsulfanyloxan-3-yl) acetate
PubChem CID58766983
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name(2-methyl-6-phenylsulfanyloxan-3-yl) acetate
SMILESCC(=O)OC1CCC(Sc2ccccc2)OC1C
InChIInChI=1S/C14H18O3S/c1-10-13(17-11(2)15)8-9-14(16-10)18-12-6-4-3-5-7-12/h3-7,10,13-14H,8-9H2,1-2H3
InChIKeyLZRVYXBGKALBDN-UHFFFAOYSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-methyl-6-phenylsulfanyloxan-3-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,6S)-2-methyl-6-phenylsulfanyloxan-3-ol
CID 143275725
[(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate
CID 12014031
[(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
CID 101018955
[(3R,5R,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
CID 101018956
[(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate
CID 134844825
[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 71122940
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(2R,3S,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-phenylsulfanyloxan-4-yl] acetate
CID 158068567
[(2R,3R,4S,5R,6R)-5-acetyloxy-2-ethyl-3-methyl-6-phenylsulfanyloxan-4-yl] acetate
CID 164980807
[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
CID 10039969
[(2R,3S,3aR,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 23965555
[(1R,3S)-3-phenylsulfanylcyclohexyl] acetate
CID 10890339

Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-phenylsulfanyloxan-3-yl) acetate?
The IUPAC name of (2-methyl-6-phenylsulfanyloxan-3-yl) acetate (CID 58766983) is (2-methyl-6-phenylsulfanyloxan-3-yl) acetate.
What is the SMILES notation for (2-methyl-6-phenylsulfanyloxan-3-yl) acetate?
The canonical SMILES for (2-methyl-6-phenylsulfanyloxan-3-yl) acetate is CC(=O)OC1CCC(Sc2ccccc2)OC1C.
What is the InChIKey of (2-methyl-6-phenylsulfanyloxan-3-yl) acetate?
The InChIKey is LZRVYXBGKALBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-10-13(17-11(2)15)8-9-14(16-10)18-12-6-4-3-5-7-12/h3-7,10,13-14H,8-9H2,1-2H3.
What are the key properties of (2-methyl-6-phenylsulfanyloxan-3-yl) acetate?
(2-methyl-6-phenylsulfanyloxan-3-yl) acetate has a molecular weight of 266.36 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-phenylsulfanyloxan-3-yl) acetate is sourced from PubChem (CID 58766983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).