(6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate

C16H21FO3S — CID 167656965

IUPAC(6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate
SMILESCCC1OC(Sc2ccccc2)C(OC(C)=O)C(F)C1C
InChIInChI=1S/C16H21FO3S/c1-4-13-10(2)14(17)15(19-11(3)18)16(20-13)21-12-8-6-5-7-9-12/h5-10,13-16H,4H2,1-3H3
InChIKeyKZZCWTPJOHPLLN-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.82
Rot. Bonds4

About (6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate

(6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate (PubChem CID 167656965) has the molecular formula C16H21FO3S and a molecular weight of 312.41 g/mol. Its IUPAC name is (6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate.

Molecular Properties

Compound Name(6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate
PubChem CID167656965
Molecular FormulaC16H21FO3S
Molecular Weight312.41 g/mol
Exact Mass312.12
IUPAC Name(6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate
SMILESCCC1OC(Sc2ccccc2)C(OC(C)=O)C(F)C1C
InChIInChI=1S/C16H21FO3S/c1-4-13-10(2)14(17)15(19-11(3)18)16(20-13)21-12-8-6-5-7-9-12/h5-10,13-16H,4H2,1-3H3
InChIKeyKZZCWTPJOHPLLN-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate?
The IUPAC name of (6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate (CID 167656965) is (6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate.
What is the SMILES notation for (6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate?
The canonical SMILES for (6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate is CCC1OC(Sc2ccccc2)C(OC(C)=O)C(F)C1C.
What is the InChIKey of (6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate?
The InChIKey is KZZCWTPJOHPLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3S/c1-4-13-10(2)14(17)15(19-11(3)18)16(20-13)21-12-8-6-5-7-9-12/h5-10,13-16H,4H2,1-3H3.
What are the key properties of (6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate?
(6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate has a molecular weight of 312.41 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate is sourced from PubChem (CID 167656965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).