[(3S,4S,5R)-3-fluoro-4-methoxycarbonyloxy-5-methylthiolan-2-yl] acetate

C9H13FO5S — CID 118108774

IUPAC[(3S,4S,5R)-3-fluoro-4-methoxycarbonyloxy-5-methylthiolan-2-yl] acetate
SMILESCOC(=O)O[C@H]1[C@H](F)C(OC(C)=O)S[C@@H]1C
InChIInChI=1S/C9H13FO5S/c1-4-7(15-9(12)13-3)6(10)8(16-4)14-5(2)11/h4,6-8H,1-3H3/t4-,6+,7-,8?/m1/s1
InChIKeyKDHSMCBLULUDLZ-RQFJETTJSA-N
MW252.26 g/mol
LogP1.50
Rot. Bonds2

About [(3S,4S,5R)-3-fluoro-4-methoxycarbonyloxy-5-methylthiolan-2-yl] acetate

[(3S,4S,5R)-3-fluoro-4-methoxycarbonyloxy-5-methylthiolan-2-yl] acetate (PubChem CID 118108774) has the molecular formula C9H13FO5S and a molecular weight of 252.26 g/mol. Its IUPAC name is [(3S,4S,5R)-3-fluoro-4-methoxycarbonyloxy-5-methylthiolan-2-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R)-3-fluoro-4-methoxycarbonyloxy-5-methylthiolan-2-yl] acetate
PubChem CID118108774
Molecular FormulaC9H13FO5S
Molecular Weight252.26 g/mol
Exact Mass252.05
IUPAC Name[(3S,4S,5R)-3-fluoro-4-methoxycarbonyloxy-5-methylthiolan-2-yl] acetate
SMILESCOC(=O)O[C@H]1[C@H](F)C(OC(C)=O)S[C@@H]1C
InChIInChI=1S/C9H13FO5S/c1-4-7(15-9(12)13-3)6(10)8(16-4)14-5(2)11/h4,6-8H,1-3H3/t4-,6+,7-,8?/m1/s1
InChIKeyKDHSMCBLULUDLZ-RQFJETTJSA-N
XLogP1.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-3-fluoro-4-methoxycarbonyloxy-5-methylthiolan-2-yl] acetate?
The IUPAC name of [(3S,4S,5R)-3-fluoro-4-methoxycarbonyloxy-5-methylthiolan-2-yl] acetate (CID 118108774) is [(3S,4S,5R)-3-fluoro-4-methoxycarbonyloxy-5-methylthiolan-2-yl] acetate.
What is the SMILES notation for [(3S,4S,5R)-3-fluoro-4-methoxycarbonyloxy-5-methylthiolan-2-yl] acetate?
The canonical SMILES for [(3S,4S,5R)-3-fluoro-4-methoxycarbonyloxy-5-methylthiolan-2-yl] acetate is COC(=O)O[C@H]1[C@H](F)C(OC(C)=O)S[C@@H]1C.
What is the InChIKey of [(3S,4S,5R)-3-fluoro-4-methoxycarbonyloxy-5-methylthiolan-2-yl] acetate?
The InChIKey is KDHSMCBLULUDLZ-RQFJETTJSA-N. The full InChI is InChI=1S/C9H13FO5S/c1-4-7(15-9(12)13-3)6(10)8(16-4)14-5(2)11/h4,6-8H,1-3H3/t4-,6+,7-,8?/m1/s1.
What are the key properties of [(3S,4S,5R)-3-fluoro-4-methoxycarbonyloxy-5-methylthiolan-2-yl] acetate?
[(3S,4S,5R)-3-fluoro-4-methoxycarbonyloxy-5-methylthiolan-2-yl] acetate has a molecular weight of 252.26 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-3-fluoro-4-methoxycarbonyloxy-5-methylthiolan-2-yl] acetate is sourced from PubChem (CID 118108774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).