2-(2-chloropropyl)-5-methoxy-6-methyl-6-methylsulfanyloxane-3,4-diol

C11H21ClO4S — CID 123736889

IUPAC2-(2-chloropropyl)-5-methoxy-6-methyl-6-methylsulfanyloxane-3,4-diol
SMILESCOC1C(O)C(O)C(CC(C)Cl)OC1(C)SC
InChIInChI=1S/C11H21ClO4S/c1-6(12)5-7-8(13)9(14)10(15-3)11(2,16-7)17-4/h6-10,13-14H,5H2,1-4H3
InChIKeyUGJTYTAXYIJHQY-UHFFFAOYSA-N
MW284.81 g/mol
LogP1.22
Rot. Bonds4

About 2-(2-chloropropyl)-5-methoxy-6-methyl-6-methylsulfanyloxane-3,4-diol

2-(2-chloropropyl)-5-methoxy-6-methyl-6-methylsulfanyloxane-3,4-diol (PubChem CID 123736889) has the molecular formula C11H21ClO4S and a molecular weight of 284.81 g/mol. Its IUPAC name is 2-(2-chloropropyl)-5-methoxy-6-methyl-6-methylsulfanyloxane-3,4-diol.

Molecular Properties

Compound Name2-(2-chloropropyl)-5-methoxy-6-methyl-6-methylsulfanyloxane-3,4-diol
PubChem CID123736889
Molecular FormulaC11H21ClO4S
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name2-(2-chloropropyl)-5-methoxy-6-methyl-6-methylsulfanyloxane-3,4-diol
SMILESCOC1C(O)C(O)C(CC(C)Cl)OC1(C)SC
InChIInChI=1S/C11H21ClO4S/c1-6(12)5-7-8(13)9(14)10(15-3)11(2,16-7)17-4/h6-10,13-14H,5H2,1-4H3
InChIKeyUGJTYTAXYIJHQY-UHFFFAOYSA-N
XLogP1.22
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,5R)-5-methoxy-4,4-dimethylcyclopentane-1,2,3-triol
CID 100924891
(2S,4S,5S)-6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol
CID 118591755
6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol;methane
CID 162165595
[(3S,4R,5S,6R)-4,5,6-trihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate
CID 58925626
(5S)-6-(hydroxymethyl)-2,2-dimethyloxane-3,4,5-triol
CID 163493374
(2S,3R,4R,5R)-5-(methylsulfanyloxymethyl)oxolane-2,3,4-triol
CID 69405566
[(3aR,5R,6S,6aR)-6-methoxy-5-[(1S)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;methanesulfonyl chloride
CID 91316294
[(1S,3R,4R,5S)-4,5-dihydroxy-3-methoxy-2,2-dimethylcyclopentyl] acetate
CID 11830916
ethane;(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-methoxyoxane-2,4,5-triol
CID 170573273
(2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol
CID 118225421
2-(hydroxymethyl)-6-methoxy-5-propan-2-yloxane-3,4-diol
CID 134313664
ethane;(2S,3R,4S)-3-methoxy-2,4-dimethyl-4-propan-2-yloxane
CID 143101195

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropropyl)-5-methoxy-6-methyl-6-methylsulfanyloxane-3,4-diol?
The IUPAC name of 2-(2-chloropropyl)-5-methoxy-6-methyl-6-methylsulfanyloxane-3,4-diol (CID 123736889) is 2-(2-chloropropyl)-5-methoxy-6-methyl-6-methylsulfanyloxane-3,4-diol.
What is the SMILES notation for 2-(2-chloropropyl)-5-methoxy-6-methyl-6-methylsulfanyloxane-3,4-diol?
The canonical SMILES for 2-(2-chloropropyl)-5-methoxy-6-methyl-6-methylsulfanyloxane-3,4-diol is COC1C(O)C(O)C(CC(C)Cl)OC1(C)SC.
What is the InChIKey of 2-(2-chloropropyl)-5-methoxy-6-methyl-6-methylsulfanyloxane-3,4-diol?
The InChIKey is UGJTYTAXYIJHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClO4S/c1-6(12)5-7-8(13)9(14)10(15-3)11(2,16-7)17-4/h6-10,13-14H,5H2,1-4H3.
What are the key properties of 2-(2-chloropropyl)-5-methoxy-6-methyl-6-methylsulfanyloxane-3,4-diol?
2-(2-chloropropyl)-5-methoxy-6-methyl-6-methylsulfanyloxane-3,4-diol has a molecular weight of 284.81 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropropyl)-5-methoxy-6-methyl-6-methylsulfanyloxane-3,4-diol is sourced from PubChem (CID 123736889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).