2-thianthren-2-ylpropyl acetate

C17H16O2S2 — CID 54000267

IUPAC2-thianthren-2-ylpropyl acetate
SMILESCC(=O)OCC(C)c1ccc2c(c1)Sc1ccccc1S2
InChIInChI=1S/C17H16O2S2/c1-11(10-19-12(2)18)13-7-8-16-17(9-13)21-15-6-4-3-5-14(15)20-16/h3-9,11H,10H2,1-2H3
InChIKeyKLBRQLXLYFBIKB-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.97
Rot. Bonds3

About 2-thianthren-2-ylpropyl acetate

2-thianthren-2-ylpropyl acetate (PubChem CID 54000267) has the molecular formula C17H16O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-thianthren-2-ylpropyl acetate.

Molecular Properties

Compound Name2-thianthren-2-ylpropyl acetate
PubChem CID54000267
Molecular FormulaC17H16O2S2
Molecular Weight316.45 g/mol
Exact Mass316.06
IUPAC Name2-thianthren-2-ylpropyl acetate
SMILESCC(=O)OCC(C)c1ccc2c(c1)Sc1ccccc1S2
InChIInChI=1S/C17H16O2S2/c1-11(10-19-12(2)18)13-7-8-16-17(9-13)21-15-6-4-3-5-14(15)20-16/h3-9,11H,10H2,1-2H3
InChIKeyKLBRQLXLYFBIKB-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-phenylpropyl] acetate
CID 10261650
[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762
[4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate
CID 10060659
2-[4-(2-methylpropyl)phenyl]propyl acetate
CID 12905360
methyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate
CID 10376814
ethyl 2-(8-chlorothianthren-2-yl)propanoate
CID 54439856
1-[2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiol-5-yl]ethylazanium;trifluoroborane;fluoride
CID 158649004
[(2R)-2-phenylpropyl] carbamate
CID 175384997
2-phenylpropyl 2-methylpropanoate
CID 576240
2-methylpropyl acetate;toluene
CID 19602176
2-(4-phenylphenyl)propyl carbamate
CID 66715133
[(Z)-2-phenylpent-3-enyl] acetate
CID 10512396

Frequently Asked Questions

What is the IUPAC name of 2-thianthren-2-ylpropyl acetate?
The IUPAC name of 2-thianthren-2-ylpropyl acetate (CID 54000267) is 2-thianthren-2-ylpropyl acetate.
What is the SMILES notation for 2-thianthren-2-ylpropyl acetate?
The canonical SMILES for 2-thianthren-2-ylpropyl acetate is CC(=O)OCC(C)c1ccc2c(c1)Sc1ccccc1S2.
What is the InChIKey of 2-thianthren-2-ylpropyl acetate?
The InChIKey is KLBRQLXLYFBIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S2/c1-11(10-19-12(2)18)13-7-8-16-17(9-13)21-15-6-4-3-5-14(15)20-16/h3-9,11H,10H2,1-2H3.
What are the key properties of 2-thianthren-2-ylpropyl acetate?
2-thianthren-2-ylpropyl acetate has a molecular weight of 316.45 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thianthren-2-ylpropyl acetate is sourced from PubChem (CID 54000267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).