methoxy-[(2S,3R,4S)-4-methoxy-2-methyloxan-3-yl]oxymethanethione

C9H16O4S — CID 163616011

IUPACmethoxy-[(2S,3R,4S)-4-methoxy-2-methyloxan-3-yl]oxymethanethione
SMILESCOC(=S)O[C@@H]1[C@H](C)OCC[C@@H]1OC
InChIInChI=1S/C9H16O4S/c1-6-8(13-9(14)11-3)7(10-2)4-5-12-6/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m0/s1
InChIKeyHKBXVMVLNIEIJB-BIIVOSGPSA-N
MW220.29 g/mol
LogP1.13
Rot. Bonds2

About methoxy-[(2S,3R,4S)-4-methoxy-2-methyloxan-3-yl]oxymethanethione

methoxy-[(2S,3R,4S)-4-methoxy-2-methyloxan-3-yl]oxymethanethione (PubChem CID 163616011) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is methoxy-[(2S,3R,4S)-4-methoxy-2-methyloxan-3-yl]oxymethanethione.

Molecular Properties

Compound Namemethoxy-[(2S,3R,4S)-4-methoxy-2-methyloxan-3-yl]oxymethanethione
PubChem CID163616011
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Namemethoxy-[(2S,3R,4S)-4-methoxy-2-methyloxan-3-yl]oxymethanethione
SMILESCOC(=S)O[C@@H]1[C@H](C)OCC[C@@H]1OC
InChIInChI=1S/C9H16O4S/c1-6-8(13-9(14)11-3)7(10-2)4-5-12-6/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m0/s1
InChIKeyHKBXVMVLNIEIJB-BIIVOSGPSA-N
XLogP1.13
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methoxy-[(2S,3R,4S)-4-methoxy-2-methyloxan-3-yl]oxymethanethione with MolForge

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Related Compounds

(2S,3S,4R)-4-methoxy-2-methyloxan-3-ol
CID 66553643
[(2R)-2-[(2R,3R)-3-methoxyoxolan-2-yl]propyl]phosphonic acid
CID 168819936
(2R,3S)-2-iodo-3-methoxyoxolane
CID 162786702
(2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl) benzoate
CID 76804688
methyl N-(2-methyloxolan-3-yl)carbamate
CID 115869605
methane;[(2S,3S,4S)-2-methyl-3-methylsulfanylcarbothioyloxyoxan-4-yl] benzoate
CID 159262059
ethane;(3S)-4-methoxy-2-methyloxan-3-ol;4-methoxy-2-methyloxan-3-one
CID 143118075
(2,4-dimethyloxan-3-yl) acetate
CID 77431814
CID 59732107
CID 59732107
methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate
CID 14417467
(2R)-1-[[(2R,3R)-2-methyloxolan-3-yl]amino]propan-2-ol
CID 97358024
1-[(2-methyloxolan-3-yl)amino]propan-2-ol
CID 75525152

Frequently Asked Questions

What is the IUPAC name of methoxy-[(2S,3R,4S)-4-methoxy-2-methyloxan-3-yl]oxymethanethione?
The IUPAC name of methoxy-[(2S,3R,4S)-4-methoxy-2-methyloxan-3-yl]oxymethanethione (CID 163616011) is methoxy-[(2S,3R,4S)-4-methoxy-2-methyloxan-3-yl]oxymethanethione.
What is the SMILES notation for methoxy-[(2S,3R,4S)-4-methoxy-2-methyloxan-3-yl]oxymethanethione?
The canonical SMILES for methoxy-[(2S,3R,4S)-4-methoxy-2-methyloxan-3-yl]oxymethanethione is COC(=S)O[C@@H]1[C@H](C)OCC[C@@H]1OC.
What is the InChIKey of methoxy-[(2S,3R,4S)-4-methoxy-2-methyloxan-3-yl]oxymethanethione?
The InChIKey is HKBXVMVLNIEIJB-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H16O4S/c1-6-8(13-9(14)11-3)7(10-2)4-5-12-6/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m0/s1.
What are the key properties of methoxy-[(2S,3R,4S)-4-methoxy-2-methyloxan-3-yl]oxymethanethione?
methoxy-[(2S,3R,4S)-4-methoxy-2-methyloxan-3-yl]oxymethanethione has a molecular weight of 220.29 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[(2S,3R,4S)-4-methoxy-2-methyloxan-3-yl]oxymethanethione is sourced from PubChem (CID 163616011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).