methyl (2S)-2-(4-methoxyoxan-4-yl)oxy-3-sulfanylpropanoate

C10H18O5S — CID 165341163

IUPACmethyl (2S)-2-(4-methoxyoxan-4-yl)oxy-3-sulfanylpropanoate
SMILESCOC(=O)[C@@H](CS)OC1(OC)CCOCC1
InChIInChI=1S/C10H18O5S/c1-12-9(11)8(7-16)15-10(13-2)3-5-14-6-4-10/h8,16H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyMNUJSTWXWWZTOM-MRVPVSSYSA-N
MW250.32 g/mol
LogP0.63
Rot. Bonds5

About methyl (2S)-2-(4-methoxyoxan-4-yl)oxy-3-sulfanylpropanoate

methyl (2S)-2-(4-methoxyoxan-4-yl)oxy-3-sulfanylpropanoate (PubChem CID 165341163) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl (2S)-2-(4-methoxyoxan-4-yl)oxy-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-methoxyoxan-4-yl)oxy-3-sulfanylpropanoate
PubChem CID165341163
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Namemethyl (2S)-2-(4-methoxyoxan-4-yl)oxy-3-sulfanylpropanoate
SMILESCOC(=O)[C@@H](CS)OC1(OC)CCOCC1
InChIInChI=1S/C10H18O5S/c1-12-9(11)8(7-16)15-10(13-2)3-5-14-6-4-10/h8,16H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyMNUJSTWXWWZTOM-MRVPVSSYSA-N
XLogP0.63
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-methoxyoxan-4-yl)oxy-3-sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-(4-methoxyoxan-4-yl)oxy-3-sulfanylpropanoate (CID 165341163) is methyl (2S)-2-(4-methoxyoxan-4-yl)oxy-3-sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-(4-methoxyoxan-4-yl)oxy-3-sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-(4-methoxyoxan-4-yl)oxy-3-sulfanylpropanoate is COC(=O)[C@@H](CS)OC1(OC)CCOCC1.
What is the InChIKey of methyl (2S)-2-(4-methoxyoxan-4-yl)oxy-3-sulfanylpropanoate?
The InChIKey is MNUJSTWXWWZTOM-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-12-9(11)8(7-16)15-10(13-2)3-5-14-6-4-10/h8,16H,3-7H2,1-2H3/t8-/m1/s1.
What are the key properties of methyl (2S)-2-(4-methoxyoxan-4-yl)oxy-3-sulfanylpropanoate?
methyl (2S)-2-(4-methoxyoxan-4-yl)oxy-3-sulfanylpropanoate has a molecular weight of 250.32 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-methoxyoxan-4-yl)oxy-3-sulfanylpropanoate is sourced from PubChem (CID 165341163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).