(3aR,4S,6aR)-4-(1,3-dithian-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C11H18O3S2 — CID 11207748

IUPAC(3aR,4S,6aR)-4-(1,3-dithian-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@H]2[C@@H](C3SCCCS3)OC[C@H]2O1
InChIInChI=1S/C11H18O3S2/c1-11(2)13-7-6-12-9(8(7)14-11)10-15-4-3-5-16-10/h7-10H,3-6H2,1-2H3/t7-,8-,9+/m1/s1
InChIKeyALELWVCKFQYLQK-HLTSFMKQSA-N
MW262.40 g/mol
LogP2.10
Rot. Bonds1

About (3aR,4S,6aR)-4-(1,3-dithian-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aR,4S,6aR)-4-(1,3-dithian-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 11207748) has the molecular formula C11H18O3S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is (3aR,4S,6aR)-4-(1,3-dithian-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,4S,6aR)-4-(1,3-dithian-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID11207748
Molecular FormulaC11H18O3S2
Molecular Weight262.40 g/mol
Exact Mass262.07
IUPAC Name(3aR,4S,6aR)-4-(1,3-dithian-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@H]2[C@@H](C3SCCCS3)OC[C@H]2O1
InChIInChI=1S/C11H18O3S2/c1-11(2)13-7-6-12-9(8(7)14-11)10-15-4-3-5-16-10/h7-10H,3-6H2,1-2H3/t7-,8-,9+/m1/s1
InChIKeyALELWVCKFQYLQK-HLTSFMKQSA-N
XLogP2.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,6aR)-4-(1,3-dithian-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole with MolForge

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Launch Full Analysis

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
4-(1,3-Dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane
CID 11053597
(4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11782662
(3aS,4R,6R,6aS)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 11148166
(4S,5R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolane
CID 134974732
Xylofuranose, 1,2:3,5-di-O-isopropylidene-4-thio-, alpha-D-
CID 538718
(4S,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11035088
(3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 54158778
(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 58320978
(3aS,4R)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 68324296
(3aS)-4-(butoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 68330368

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aR)-4-(1,3-dithian-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,4S,6aR)-4-(1,3-dithian-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 11207748) is (3aR,4S,6aR)-4-(1,3-dithian-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,4S,6aR)-4-(1,3-dithian-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,4S,6aR)-4-(1,3-dithian-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is CC1(C)O[C@H]2[C@@H](C3SCCCS3)OC[C@H]2O1.
What is the InChIKey of (3aR,4S,6aR)-4-(1,3-dithian-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is ALELWVCKFQYLQK-HLTSFMKQSA-N. The full InChI is InChI=1S/C11H18O3S2/c1-11(2)13-7-6-12-9(8(7)14-11)10-15-4-3-5-16-10/h7-10H,3-6H2,1-2H3/t7-,8-,9+/m1/s1.
What are the key properties of (3aR,4S,6aR)-4-(1,3-dithian-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aR,4S,6aR)-4-(1,3-dithian-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 262.40 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aR)-4-(1,3-dithian-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 11207748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).