1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol

C11H20O3S2 — CID 14604460

IUPAC1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol
SMILESCC1(C)OCC(C(O)CC2SCCCS2)O1
InChIInChI=1S/C11H20O3S2/c1-11(2)13-7-9(14-11)8(12)6-10-15-4-3-5-16-10/h8-10,12H,3-7H2,1-2H3
InChIKeyNEWLLYBRGLGXAF-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.09
Rot. Bonds3

About 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol

1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol (PubChem CID 14604460) has the molecular formula C11H20O3S2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol.

Molecular Properties

Compound Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol
PubChem CID14604460
Molecular FormulaC11H20O3S2
Molecular Weight264.41 g/mol
Exact Mass264.09
IUPAC Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol
SMILESCC1(C)OCC(C(O)CC2SCCCS2)O1
InChIInChI=1S/C11H20O3S2/c1-11(2)13-7-9(14-11)8(12)6-10-15-4-3-5-16-10/h8-10,12H,3-7H2,1-2H3
InChIKeyNEWLLYBRGLGXAF-UHFFFAOYSA-N
XLogP2.09
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576718
(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576719
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
CID 10858905
(1S,2S)-1-(1,3-dithian-2-yl)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 392653
1-(1,3-Dithian-2-yl)-2-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 496544
(2S,3S,4S,5R,6S)-2-(1,3-dithiolan-2-yl)-6-methoxyoxane-3,4,5-triol
CID 14353192
(1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol
CID 14444541
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethanol
CID 14604461
(1S,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethane-1,2-diol
CID 101684964
(R)-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol
CID 101684991
(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 101684992
(2R,3R,4R)-2-[bis(ethylsulfanyl)methyl]oxolane-3,4-diol
CID 131856843

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol?
The IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol (CID 14604460) is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol.
What is the SMILES notation for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol?
The canonical SMILES for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol is CC1(C)OCC(C(O)CC2SCCCS2)O1.
What is the InChIKey of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol?
The InChIKey is NEWLLYBRGLGXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S2/c1-11(2)13-7-9(14-11)8(12)6-10-15-4-3-5-16-10/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol?
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol has a molecular weight of 264.41 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol is sourced from PubChem (CID 14604460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).