methyl 4-(sulfinamoylmethyl)oxane-4-carboxylate

C8H15NO4S — CID 165452807

IUPACmethyl 4-(sulfinamoylmethyl)oxane-4-carboxylate
SMILESCOC(=O)C1(CS(N)=O)CCOCC1
InChIInChI=1S/C8H15NO4S/c1-12-7(10)8(6-14(9)11)2-4-13-5-3-8/h2-6,9H2,1H3
InChIKeyCZWQKMZOVGNUHU-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.42
Rot. Bonds3

About methyl 4-(sulfinamoylmethyl)oxane-4-carboxylate

methyl 4-(sulfinamoylmethyl)oxane-4-carboxylate (PubChem CID 165452807) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 4-(sulfinamoylmethyl)oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(sulfinamoylmethyl)oxane-4-carboxylate
PubChem CID165452807
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Namemethyl 4-(sulfinamoylmethyl)oxane-4-carboxylate
SMILESCOC(=O)C1(CS(N)=O)CCOCC1
InChIInChI=1S/C8H15NO4S/c1-12-7(10)8(6-14(9)11)2-4-13-5-3-8/h2-6,9H2,1H3
InChIKeyCZWQKMZOVGNUHU-UHFFFAOYSA-N
XLogP-0.42
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(sulfinamoylmethyl)oxetane-3-carboxylate
CID 165452822
methyl 4-(2-oxoethyl)oxane-4-carboxylate
CID 58468045
methyl 4-(2-chlorosulfonylethyl)oxane-4-carboxylate
CID 139026722
(1-methoxycarbonylcyclohexyl)methanesulfinic acid
CID 165454849
(3-methoxycarbonyloxetan-3-yl)methanesulfinic acid
CID 165455383
(4-ethoxyoxan-4-yl)methanesulfinamide
CID 165452898
methyl 4-[(cyclobutylamino)methyl]oxane-4-carboxylate
CID 86788954
(4-methoxycarbonyloxan-4-yl)azanium
CID 34178932
(3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate
CID 106666095
2-(2-methoxyethoxy)ethyl 4-(aminomethyl)oxane-4-carboxylate
CID 104563587
dipropyl oxane-4,4-dicarboxylate
CID 69415052
methyl 4-[[(3-methylcyclohexyl)methylamino]methyl]oxane-4-carboxylate
CID 86804472

Frequently Asked Questions

What is the IUPAC name of methyl 4-(sulfinamoylmethyl)oxane-4-carboxylate?
The IUPAC name of methyl 4-(sulfinamoylmethyl)oxane-4-carboxylate (CID 165452807) is methyl 4-(sulfinamoylmethyl)oxane-4-carboxylate.
What is the SMILES notation for methyl 4-(sulfinamoylmethyl)oxane-4-carboxylate?
The canonical SMILES for methyl 4-(sulfinamoylmethyl)oxane-4-carboxylate is COC(=O)C1(CS(N)=O)CCOCC1.
What is the InChIKey of methyl 4-(sulfinamoylmethyl)oxane-4-carboxylate?
The InChIKey is CZWQKMZOVGNUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-12-7(10)8(6-14(9)11)2-4-13-5-3-8/h2-6,9H2,1H3.
What are the key properties of methyl 4-(sulfinamoylmethyl)oxane-4-carboxylate?
methyl 4-(sulfinamoylmethyl)oxane-4-carboxylate has a molecular weight of 221.28 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(sulfinamoylmethyl)oxane-4-carboxylate is sourced from PubChem (CID 165452807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).