2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane

C19H28O3S2 — CID 562617

IUPAC2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane
SMILESCC1(C)OC(COCc2ccccc2)C(CC2(C)SCCCS2)O1
InChIInChI=1S/C19H28O3S2/c1-18(2)21-16(12-19(3)23-10-7-11-24-19)17(22-18)14-20-13-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3
InChIKeyFTWJQNXYJCCJKI-UHFFFAOYSA-N
MW368.56 g/mol
LogP4.70
Rot. Bonds6

About 2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane

2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane (PubChem CID 562617) has the molecular formula C19H28O3S2 and a molecular weight of 368.56 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane
PubChem CID562617
Molecular FormulaC19H28O3S2
Molecular Weight368.56 g/mol
Exact Mass368.15
IUPAC Name2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane
SMILESCC1(C)OC(COCc2ccccc2)C(CC2(C)SCCCS2)O1
InChIInChI=1S/C19H28O3S2/c1-18(2)21-16(12-19(3)23-10-7-11-24-19)17(22-18)14-20-13-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3
InChIKeyFTWJQNXYJCCJKI-UHFFFAOYSA-N
XLogP4.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane with MolForge

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Related Compounds

2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007
(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104
[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472
(4R,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-amine
CID 101363358
[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 123946987
ethyl 2-[[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetate
CID 102115642
(3aR,4S,6R,6aR)-4-(bromomethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134931390
N-benzyl-2-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetamide
CID 10905421
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane?
The IUPAC name of 2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane (CID 562617) is 2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane.
What is the SMILES notation for 2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane?
The canonical SMILES for 2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane is CC1(C)OC(COCc2ccccc2)C(CC2(C)SCCCS2)O1.
What is the InChIKey of 2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane?
The InChIKey is FTWJQNXYJCCJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3S2/c1-18(2)21-16(12-19(3)23-10-7-11-24-19)17(22-18)14-20-13-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane?
2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane has a molecular weight of 368.56 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 562617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).