(2R)-3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]propane-1,2-diol

C11H22O4S2 — CID 10564868

IUPAC(2R)-3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]propane-1,2-diol
SMILESCOC(CC1(C[C@@H](O)CO)SCCCS1)OC
InChIInChI=1S/C11H22O4S2/c1-14-10(15-2)7-11(6-9(13)8-12)16-4-3-5-17-11/h9-10,12-13H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyCPVJDTNUHMTEQQ-SECBINFHSA-N
MW282.43 g/mol
LogP1.31
Rot. Bonds7

About (2R)-3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]propane-1,2-diol

(2R)-3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]propane-1,2-diol (PubChem CID 10564868) has the molecular formula C11H22O4S2 and a molecular weight of 282.43 g/mol. Its IUPAC name is (2R)-3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]propane-1,2-diol
PubChem CID10564868
Molecular FormulaC11H22O4S2
Molecular Weight282.43 g/mol
Exact Mass282.10
IUPAC Name(2R)-3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]propane-1,2-diol
SMILESCOC(CC1(C[C@@H](O)CO)SCCCS1)OC
InChIInChI=1S/C11H22O4S2/c1-14-10(15-2)7-11(6-9(13)8-12)16-4-3-5-17-11/h9-10,12-13H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyCPVJDTNUHMTEQQ-SECBINFHSA-N
XLogP1.31
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]propane-1,2-diol?
The IUPAC name of (2R)-3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]propane-1,2-diol (CID 10564868) is (2R)-3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]propane-1,2-diol is COC(CC1(C[C@@H](O)CO)SCCCS1)OC.
What is the InChIKey of (2R)-3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]propane-1,2-diol?
The InChIKey is CPVJDTNUHMTEQQ-SECBINFHSA-N. The full InChI is InChI=1S/C11H22O4S2/c1-14-10(15-2)7-11(6-9(13)8-12)16-4-3-5-17-11/h9-10,12-13H,3-8H2,1-2H3/t9-/m1/s1.
What are the key properties of (2R)-3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]propane-1,2-diol?
(2R)-3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]propane-1,2-diol has a molecular weight of 282.43 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]propane-1,2-diol is sourced from PubChem (CID 10564868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).