4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane

C15H26O4S2 — CID 74602964

IUPAC4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(C2OC(C)(C)OC2CC2SCCCS2)O1
InChIInChI=1S/C15H26O4S2/c1-14(2)16-9-11(18-14)13-10(17-15(3,4)19-13)8-12-20-6-5-7-21-12/h10-13H,5-9H2,1-4H3
InChIKeyMQCXYIUIBYSRGY-UHFFFAOYSA-N
MW334.50 g/mol
LogP3.24
Rot. Bonds3

About 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane

4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 74602964) has the molecular formula C15H26O4S2 and a molecular weight of 334.50 g/mol. Its IUPAC name is 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane
PubChem CID74602964
Molecular FormulaC15H26O4S2
Molecular Weight334.50 g/mol
Exact Mass334.13
IUPAC Name4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(C2OC(C)(C)OC2CC2SCCCS2)O1
InChIInChI=1S/C15H26O4S2/c1-14(2)16-9-11(18-14)13-10(17-15(3,4)19-13)8-12-20-6-5-7-21-12/h10-13H,5-9H2,1-4H3
InChIKeyMQCXYIUIBYSRGY-UHFFFAOYSA-N
XLogP3.24
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[Bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane
CID 268838
(4R,5R)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11267692
1,4-Dioxa-9,12-dithiadispiro[4.2.48.25]tetradecane
CID 23529862
(3aR,4R,8aR)-4-(1,3-dithian-2-yl)-2,2,6,6-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine
CID 392652
4-(1,3-Dithian-2-yl)-2,2,6,6-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine
CID 496543
(4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11782662
(4S,4'S,4''R,5R,5'R)-5-(1,3-dithian-2-yl)-2,2,2',2',2'',2''-hexamethyl-4,4':5',4''-ter(1,3-dioxolane)
CID 10251585
(2S,3S,4R) 3,4-O-isopropylidene-2-phenyl-tetrahydrofuran-3,4-diol
CID 11207748
(4R,5S)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 14915869
(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)-1-[(4S,5R)-5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol
CID 101765399

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane (CID 74602964) is 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane is CC1(C)OCC(C2OC(C)(C)OC2CC2SCCCS2)O1.
What is the InChIKey of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is MQCXYIUIBYSRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4S2/c1-14(2)16-9-11(18-14)13-10(17-15(3,4)19-13)8-12-20-6-5-7-21-12/h10-13H,5-9H2,1-4H3.
What are the key properties of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane?
4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 334.50 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 74602964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).