4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane

C10H18O2S2 — CID 11053597

IUPAC4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(CC2SCCCS2)O1
InChIInChI=1S/C10H18O2S2/c1-10(2)11-7-8(12-10)6-9-13-4-3-5-14-9/h8-9H,3-7H2,1-2H3
InChIKeyXZVZZXNRPHBMHK-UHFFFAOYSA-N
MW234.39 g/mol
LogP2.72
Rot. Bonds2

About 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane

4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 11053597) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane
PubChem CID11053597
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC Name4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(CC2SCCCS2)O1
InChIInChI=1S/C10H18O2S2/c1-10(2)11-7-8(12-10)6-9-13-4-3-5-14-9/h8-9H,3-7H2,1-2H3
InChIKeyXZVZZXNRPHBMHK-UHFFFAOYSA-N
XLogP2.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633
5-[2-(1,3-dithian-2-yl)ethyl]-2,2-dimethyl-1,3-dioxane
CID 24977691
(4R)-4-(cyclopropylmethyl)-2,2-dimethyl-1,3-dioxolane
CID 123766397
(4R)-2,2-dimethyl-4-propyl-1,3-dioxolane
CID 59344944
CID 59269279
CID 59269279
(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine;hydrochloride
CID 21466688
(4R)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyltellanylmethyl]-2,2-dimethyl-1,3-dioxolane
CID 132519104
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]thiohydroxylamine
CID 59058282
[(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol
CID 131019543
(4S,6S)-4-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-[[(4S,6S)-6-[[(4S,6R)-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane
CID 11585308
8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 45101837
(4R,5S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 10025155

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane (CID 11053597) is 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane is CC1(C)OCC(CC2SCCCS2)O1.
What is the InChIKey of 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is XZVZZXNRPHBMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S2/c1-10(2)11-7-8(12-10)6-9-13-4-3-5-14-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane?
4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 234.39 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 11053597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).