methyl 1,1-dihydroxy-4-(1-hydroxyethyl)thiane-4-carboxylate

C9H18O5S — CID 174869762

IUPACmethyl 1,1-dihydroxy-4-(1-hydroxyethyl)thiane-4-carboxylate
SMILESCOC(=O)C1(C(C)O)CCS(O)(O)CC1
InChIInChI=1S/C9H18O5S/c1-7(10)9(8(11)14-2)3-5-15(12,13)6-4-9/h7,10,12-13H,3-6H2,1-2H3
InChIKeySXYIYFZXALAKLB-UHFFFAOYSA-N
MW238.30 g/mol
LogP1.07
Rot. Bonds2

About methyl 1,1-dihydroxy-4-(1-hydroxyethyl)thiane-4-carboxylate

methyl 1,1-dihydroxy-4-(1-hydroxyethyl)thiane-4-carboxylate (PubChem CID 174869762) has the molecular formula C9H18O5S and a molecular weight of 238.30 g/mol. Its IUPAC name is methyl 1,1-dihydroxy-4-(1-hydroxyethyl)thiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dihydroxy-4-(1-hydroxyethyl)thiane-4-carboxylate
PubChem CID174869762
Molecular FormulaC9H18O5S
Molecular Weight238.30 g/mol
Exact Mass238.09
IUPAC Namemethyl 1,1-dihydroxy-4-(1-hydroxyethyl)thiane-4-carboxylate
SMILESCOC(=O)C1(C(C)O)CCS(O)(O)CC1
InChIInChI=1S/C9H18O5S/c1-7(10)9(8(11)14-2)3-5-15(12,13)6-4-9/h7,10,12-13H,3-6H2,1-2H3
InChIKeySXYIYFZXALAKLB-UHFFFAOYSA-N
XLogP1.07
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dihydroxy-4-(1-hydroxyethyl)thiane-4-carboxylate?
The IUPAC name of methyl 1,1-dihydroxy-4-(1-hydroxyethyl)thiane-4-carboxylate (CID 174869762) is methyl 1,1-dihydroxy-4-(1-hydroxyethyl)thiane-4-carboxylate.
What is the SMILES notation for methyl 1,1-dihydroxy-4-(1-hydroxyethyl)thiane-4-carboxylate?
The canonical SMILES for methyl 1,1-dihydroxy-4-(1-hydroxyethyl)thiane-4-carboxylate is COC(=O)C1(C(C)O)CCS(O)(O)CC1.
What is the InChIKey of methyl 1,1-dihydroxy-4-(1-hydroxyethyl)thiane-4-carboxylate?
The InChIKey is SXYIYFZXALAKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S/c1-7(10)9(8(11)14-2)3-5-15(12,13)6-4-9/h7,10,12-13H,3-6H2,1-2H3.
What are the key properties of methyl 1,1-dihydroxy-4-(1-hydroxyethyl)thiane-4-carboxylate?
methyl 1,1-dihydroxy-4-(1-hydroxyethyl)thiane-4-carboxylate has a molecular weight of 238.30 g/mol, XLogP of 1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dihydroxy-4-(1-hydroxyethyl)thiane-4-carboxylate is sourced from PubChem (CID 174869762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).