(2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol

C9H18O3S2 — CID 100920863

IUPAC(2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol
SMILESC[C@](O)(CO)C[C@@]1(C)SCCCS1=O
InChIInChI=1S/C9H18O3S2/c1-8(11,7-10)6-9(2)13-4-3-5-14(9)12/h10-11H,3-7H2,1-2H3/t8-,9+,14?/m1/s1
InChIKeyBKGCDXHANIVYDG-APLQDUBXSA-N
MW238.37 g/mol
LogP0.72
Rot. Bonds3

About (2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol

(2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol (PubChem CID 100920863) has the molecular formula C9H18O3S2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol
PubChem CID100920863
Molecular FormulaC9H18O3S2
Molecular Weight238.37 g/mol
Exact Mass238.07
IUPAC Name(2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol
SMILESC[C@](O)(CO)C[C@@]1(C)SCCCS1=O
InChIInChI=1S/C9H18O3S2/c1-8(11,7-10)6-9(2)13-4-3-5-14(9)12/h10-11H,3-7H2,1-2H3/t8-,9+,14?/m1/s1
InChIKeyBKGCDXHANIVYDG-APLQDUBXSA-N
XLogP0.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol with MolForge

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Related Compounds

(2S)-2-methyl-2-prop-2-enyl-1,3-dithiane 1-oxide
CID 100920868
2-tert-butyl-2-methyl-1,3-dithiane 1-oxide
CID 13072777
1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 14710453
1-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 14943541
ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate
CID 10589916
ethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate
CID 101008152
(2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide
CID 100920855
(2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 10913566
2-[1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 66184848
3-(2-azaspiro[3.3]heptan-2-yl)-2-methylpropane-1,2-diol
CID 104550414
3-[(4,4-dimethylthian-3-yl)amino]-2-methylpropane-1,2-diol
CID 79948294
2,2-dimethyl-1,3-dithiane;2-methylpropane
CID 144926303

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol?
The IUPAC name of (2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol (CID 100920863) is (2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol?
The canonical SMILES for (2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol is C[C@](O)(CO)C[C@@]1(C)SCCCS1=O.
What is the InChIKey of (2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol?
The InChIKey is BKGCDXHANIVYDG-APLQDUBXSA-N. The full InChI is InChI=1S/C9H18O3S2/c1-8(11,7-10)6-9(2)13-4-3-5-14(9)12/h10-11H,3-7H2,1-2H3/t8-,9+,14?/m1/s1.
What are the key properties of (2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol?
(2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol has a molecular weight of 238.37 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol is sourced from PubChem (CID 100920863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).