(2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl) benzoate

C15H18O4S2 — CID 76804688

IUPAC(2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl) benzoate
SMILESCSC(=S)OC1C(C)OCCC1OC(=O)c1ccccc1
InChIInChI=1S/C15H18O4S2/c1-10-13(19-15(20)21-2)12(8-9-17-10)18-14(16)11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3
InChIKeyZXSUWUBBCQNTIL-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.05
Rot. Bonds3

About (2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl) benzoate

(2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl) benzoate (PubChem CID 76804688) has the molecular formula C15H18O4S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl) benzoate.

Molecular Properties

Compound Name(2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl) benzoate
PubChem CID76804688
Molecular FormulaC15H18O4S2
Molecular Weight326.44 g/mol
Exact Mass326.06
IUPAC Name(2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl) benzoate
SMILESCSC(=S)OC1C(C)OCCC1OC(=O)c1ccccc1
InChIInChI=1S/C15H18O4S2/c1-10-13(19-15(20)21-2)12(8-9-17-10)18-14(16)11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3
InChIKeyZXSUWUBBCQNTIL-UHFFFAOYSA-N
XLogP3.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methane;[(2S,3S,4S)-2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl] benzoate
CID 159262059
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881
[(2S,3R,4S,6S)-3-benzoyloxy-6-hydroxy-2-methyloxan-4-yl] benzoate
CID 10383621
(2-methylmorpholin-3-yl) benzoate
CID 174668133
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(3R)-4-hydroxyoxan-3-yl] benzoate
CID 155182025
(3-acetyloxyoxolan-2-yl)methyl benzoate
CID 142930577
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl) benzoate?
The IUPAC name of (2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl) benzoate (CID 76804688) is (2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl) benzoate.
What is the SMILES notation for (2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl) benzoate?
The canonical SMILES for (2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl) benzoate is CSC(=S)OC1C(C)OCCC1OC(=O)c1ccccc1.
What is the InChIKey of (2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl) benzoate?
The InChIKey is ZXSUWUBBCQNTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S2/c1-10-13(19-15(20)21-2)12(8-9-17-10)18-14(16)11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3.
What are the key properties of (2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl) benzoate?
(2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl) benzoate has a molecular weight of 326.44 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl) benzoate is sourced from PubChem (CID 76804688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).