2-[(2S,3R)-4-(1,3-dithian-2-yl)-3-methylbutan-2-yl]oxyoxane

C14H26O2S2 — CID 25053176

IUPAC2-[(2S,3R)-4-(1,3-dithian-2-yl)-3-methylbutan-2-yl]oxyoxane
SMILESC[C@H](CC1SCCCS1)[C@H](C)OC1CCCCO1
InChIInChI=1S/C14H26O2S2/c1-11(10-14-17-8-5-9-18-14)12(2)16-13-6-3-4-7-15-13/h11-14H,3-10H2,1-2H3/t11-,12+,13?/m1/s1
InChIKeyQYJPKTDJMWMFGQ-OJRHAOMCSA-N
MW290.49 g/mol
LogP4.14
Rot. Bonds5

About 2-[(2S,3R)-4-(1,3-dithian-2-yl)-3-methylbutan-2-yl]oxyoxane

2-[(2S,3R)-4-(1,3-dithian-2-yl)-3-methylbutan-2-yl]oxyoxane (PubChem CID 25053176) has the molecular formula C14H26O2S2 and a molecular weight of 290.49 g/mol. Its IUPAC name is 2-[(2S,3R)-4-(1,3-dithian-2-yl)-3-methylbutan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[(2S,3R)-4-(1,3-dithian-2-yl)-3-methylbutan-2-yl]oxyoxane
PubChem CID25053176
Molecular FormulaC14H26O2S2
Molecular Weight290.49 g/mol
Exact Mass290.14
IUPAC Name2-[(2S,3R)-4-(1,3-dithian-2-yl)-3-methylbutan-2-yl]oxyoxane
SMILESC[C@H](CC1SCCCS1)[C@H](C)OC1CCCCO1
InChIInChI=1S/C14H26O2S2/c1-11(10-14-17-8-5-9-18-14)12(2)16-13-6-3-4-7-15-13/h11-14H,3-10H2,1-2H3/t11-,12+,13?/m1/s1
InChIKeyQYJPKTDJMWMFGQ-OJRHAOMCSA-N
XLogP4.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-4-(1,3-dithian-2-yl)-3-methylbutan-2-yl]oxyoxane?
The IUPAC name of 2-[(2S,3R)-4-(1,3-dithian-2-yl)-3-methylbutan-2-yl]oxyoxane (CID 25053176) is 2-[(2S,3R)-4-(1,3-dithian-2-yl)-3-methylbutan-2-yl]oxyoxane.
What is the SMILES notation for 2-[(2S,3R)-4-(1,3-dithian-2-yl)-3-methylbutan-2-yl]oxyoxane?
The canonical SMILES for 2-[(2S,3R)-4-(1,3-dithian-2-yl)-3-methylbutan-2-yl]oxyoxane is C[C@H](CC1SCCCS1)[C@H](C)OC1CCCCO1.
What is the InChIKey of 2-[(2S,3R)-4-(1,3-dithian-2-yl)-3-methylbutan-2-yl]oxyoxane?
The InChIKey is QYJPKTDJMWMFGQ-OJRHAOMCSA-N. The full InChI is InChI=1S/C14H26O2S2/c1-11(10-14-17-8-5-9-18-14)12(2)16-13-6-3-4-7-15-13/h11-14H,3-10H2,1-2H3/t11-,12+,13?/m1/s1.
What are the key properties of 2-[(2S,3R)-4-(1,3-dithian-2-yl)-3-methylbutan-2-yl]oxyoxane?
2-[(2S,3R)-4-(1,3-dithian-2-yl)-3-methylbutan-2-yl]oxyoxane has a molecular weight of 290.49 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-4-(1,3-dithian-2-yl)-3-methylbutan-2-yl]oxyoxane is sourced from PubChem (CID 25053176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).