methyl (3S,4R)-4-(methoxymethoxy)thiane-3-carboxylate

C9H16O4S — CID 101181647

IUPACmethyl (3S,4R)-4-(methoxymethoxy)thiane-3-carboxylate
SMILESCOCO[C@@H]1CCSC[C@@H]1C(=O)OC
InChIInChI=1S/C9H16O4S/c1-11-6-13-8-3-4-14-5-7(8)9(10)12-2/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyHCRHSJYBTVWZOO-JGVFFNPUSA-N
MW220.29 g/mol
LogP0.90
Rot. Bonds4

About methyl (3S,4R)-4-(methoxymethoxy)thiane-3-carboxylate

methyl (3S,4R)-4-(methoxymethoxy)thiane-3-carboxylate (PubChem CID 101181647) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is methyl (3S,4R)-4-(methoxymethoxy)thiane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(methoxymethoxy)thiane-3-carboxylate
PubChem CID101181647
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Namemethyl (3S,4R)-4-(methoxymethoxy)thiane-3-carboxylate
SMILESCOCO[C@@H]1CCSC[C@@H]1C(=O)OC
InChIInChI=1S/C9H16O4S/c1-11-6-13-8-3-4-14-5-7(8)9(10)12-2/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyHCRHSJYBTVWZOO-JGVFFNPUSA-N
XLogP0.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-methoxythiane-3-carboxylate
CID 20712963
Propyl 2-(1,3-oxathian-6-yl)propanoate
CID 69395821
1,4-Dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid, methyl ester
CID 85594397
Methyl 1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylate
CID 85728479
S-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate
CID 10683708
S-[3-acetylsulfanyl-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl] ethanethioate
CID 11142219
Methyl 3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylpropanoate
CID 64457884
methyl (3R,4S)-4-(methoxymethoxy)thiane-3-carboxylate
CID 101181648
methyl (3S,4S)-4-(methoxymethoxy)thiane-3-carboxylate
CID 101181649
methyl (3R,4R)-4-(methoxymethoxy)thiane-3-carboxylate
CID 101181650
Dipropan-2-yl 2-(3-ethylsulfanylpropyl)propanedioate
CID 116109622
Methyl 2-[2-(thian-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168767

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(methoxymethoxy)thiane-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(methoxymethoxy)thiane-3-carboxylate (CID 101181647) is methyl (3S,4R)-4-(methoxymethoxy)thiane-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(methoxymethoxy)thiane-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(methoxymethoxy)thiane-3-carboxylate is COCO[C@@H]1CCSC[C@@H]1C(=O)OC.
What is the InChIKey of methyl (3S,4R)-4-(methoxymethoxy)thiane-3-carboxylate?
The InChIKey is HCRHSJYBTVWZOO-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H16O4S/c1-11-6-13-8-3-4-14-5-7(8)9(10)12-2/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of methyl (3S,4R)-4-(methoxymethoxy)thiane-3-carboxylate?
methyl (3S,4R)-4-(methoxymethoxy)thiane-3-carboxylate has a molecular weight of 220.29 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(methoxymethoxy)thiane-3-carboxylate is sourced from PubChem (CID 101181647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).