2-(2-methylpropyl)-1,4-oxathiane

C16H32O2S2 — CID 172588636

IUPAC2-(2-methylpropyl)-1,4-oxathiane
SMILESCC(C)CC1CSCCO1.CC(C)CC1CSCCO1
InChIInChI=1S/2C8H16OS/c2*1-7(2)5-8-6-10-4-3-9-8/h2*7-8H,3-6H2,1-2H3
InChIKeyXLCRFQTUUGEMJI-UHFFFAOYSA-N
MW320.56 g/mol
LogP4.33
Rot. Bonds4

About 2-(2-methylpropyl)-1,4-oxathiane

2-(2-methylpropyl)-1,4-oxathiane (PubChem CID 172588636) has the molecular formula C16H32O2S2 and a molecular weight of 320.56 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1,4-oxathiane.

Molecular Properties

Compound Name2-(2-methylpropyl)-1,4-oxathiane
PubChem CID172588636
Molecular FormulaC16H32O2S2
Molecular Weight320.56 g/mol
Exact Mass320.18
IUPAC Name2-(2-methylpropyl)-1,4-oxathiane
SMILESCC(C)CC1CSCCO1.CC(C)CC1CSCCO1
InChIInChI=1S/2C8H16OS/c2*1-7(2)5-8-6-10-4-3-9-8/h2*7-8H,3-6H2,1-2H3
InChIKeyXLCRFQTUUGEMJI-UHFFFAOYSA-N
XLogP4.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.56
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-oxathian-2-yl)acetaldehyde
CID 10396960
(2R,4S)-4-methyl-2-(2-methylpropyl)oxane
CID 12684606
2-(1,4-oxathian-2-yl)acetic acid
CID 83669412
4-chloro-2-(2-methylpropyl)oxane
CID 13087279
(2R)-2-(2-methylpropyl)oxane
CID 58653197
(1R)-1-(1,4-oxathian-2-yl)ethanamine
CID 104932096
(2S,4S)-4-ethenyl-2-(2-methylpropyl)oxane
CID 166930906
(3S)-3-(2-methylpropyl)thiolane
CID 89392788
[3-methyl-1-(1,4-oxathian-2-yl)butyl]hydrazine
CID 105249480
2-methyl-1-(1,4-oxathian-2-yl)propan-1-amine
CID 79963119
(1S)-1-(1,4-oxathian-2-yl)propan-1-amine
CID 104932260
[5-(2-methylpropyl)-1,4-dioxan-2-yl]methanol
CID 153300794

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1,4-oxathiane?
The IUPAC name of 2-(2-methylpropyl)-1,4-oxathiane (CID 172588636) is 2-(2-methylpropyl)-1,4-oxathiane.
What is the SMILES notation for 2-(2-methylpropyl)-1,4-oxathiane?
The canonical SMILES for 2-(2-methylpropyl)-1,4-oxathiane is CC(C)CC1CSCCO1.CC(C)CC1CSCCO1.
What is the InChIKey of 2-(2-methylpropyl)-1,4-oxathiane?
The InChIKey is XLCRFQTUUGEMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H16OS/c2*1-7(2)5-8-6-10-4-3-9-8/h2*7-8H,3-6H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-1,4-oxathiane?
2-(2-methylpropyl)-1,4-oxathiane has a molecular weight of 320.56 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1,4-oxathiane is sourced from PubChem (CID 172588636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).