(4S)-4-[(2R)-1-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxane

C13H24O2S2 — CID 11957838

IUPAC(4S)-4-[(2R)-1-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxane
SMILESC[C@H](CC1SCCCS1)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C13H24O2S2/c1-10(9-12-16-7-4-8-17-12)11-5-6-14-13(2,3)15-11/h10-12H,4-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyKFBJBUAJRGQNIQ-MNOVXSKESA-N
MW276.47 g/mol
LogP3.75
Rot. Bonds3

About (4S)-4-[(2R)-1-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxane

(4S)-4-[(2R)-1-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxane (PubChem CID 11957838) has the molecular formula C13H24O2S2 and a molecular weight of 276.47 g/mol. Its IUPAC name is (4S)-4-[(2R)-1-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4S)-4-[(2R)-1-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxane
PubChem CID11957838
Molecular FormulaC13H24O2S2
Molecular Weight276.47 g/mol
Exact Mass276.12
IUPAC Name(4S)-4-[(2R)-1-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxane
SMILESC[C@H](CC1SCCCS1)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C13H24O2S2/c1-10(9-12-16-7-4-8-17-12)11-5-6-14-13(2,3)15-11/h10-12H,4-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyKFBJBUAJRGQNIQ-MNOVXSKESA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R)-1-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxane?
The IUPAC name of (4S)-4-[(2R)-1-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxane (CID 11957838) is (4S)-4-[(2R)-1-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for (4S)-4-[(2R)-1-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for (4S)-4-[(2R)-1-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxane is C[C@H](CC1SCCCS1)[C@@H]1CCOC(C)(C)O1.
What is the InChIKey of (4S)-4-[(2R)-1-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxane?
The InChIKey is KFBJBUAJRGQNIQ-MNOVXSKESA-N. The full InChI is InChI=1S/C13H24O2S2/c1-10(9-12-16-7-4-8-17-12)11-5-6-14-13(2,3)15-11/h10-12H,4-9H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of (4S)-4-[(2R)-1-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxane?
(4S)-4-[(2R)-1-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxane has a molecular weight of 276.47 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R)-1-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 11957838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).