(2S,4R)-2-methyl-4-propyl-1,3-oxathiane

C8H16OS — CID 6931728

IUPAC(2S,4R)-2-methyl-4-propyl-1,3-oxathiane
SMILESCCC[C@@H]1CCO[C@H](C)S1
InChIInChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyGKGOLPMYJJXRGD-JGVFFNPUSA-N
MW160.28 g/mol
LogP2.65
Rot. Bonds2

About (2S,4R)-2-methyl-4-propyl-1,3-oxathiane

(2S,4R)-2-methyl-4-propyl-1,3-oxathiane (PubChem CID 6931728) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is (2S,4R)-2-methyl-4-propyl-1,3-oxathiane.

Molecular Properties

Compound Name(2S,4R)-2-methyl-4-propyl-1,3-oxathiane
PubChem CID6931728
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name(2S,4R)-2-methyl-4-propyl-1,3-oxathiane
SMILESCCC[C@@H]1CCO[C@H](C)S1
InChIInChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyGKGOLPMYJJXRGD-JGVFFNPUSA-N
XLogP2.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cis-2-Methyl-4-propyl-1,3-oxathiane
CID 101010
2-Methyl-4-propyl-1,3-oxathiane, trans-
CID 6931726
2-Pentyl-4-propyl-1,3-oxathiane
CID 20514321
4-Methyl-2-propyl-1,3-oxathiane
CID 46195362
(2R,4S)-2-methyl-4-propyl-1,3-oxathiane
CID 6931725
(r,s)-2-Methylsulfanyl-tetrahydro-pyran
CID 58779848
4-(Methylsulfanyl)oxane
CID 54181372
2-Ethylsulfanyloxane
CID 543742
2H-Pyran, tetrahydro-2-(methylthio)-
CID 558906
2-Butylsulfanyloxane
CID 558914
3-(methylthio)tetrahydro-2H-pyran
CID 13863160
1,3-Oxathiane, 2,2,4,6-tetramethyl-, cis-
CID 141906

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-methyl-4-propyl-1,3-oxathiane?
The IUPAC name of (2S,4R)-2-methyl-4-propyl-1,3-oxathiane (CID 6931728) is (2S,4R)-2-methyl-4-propyl-1,3-oxathiane.
What is the SMILES notation for (2S,4R)-2-methyl-4-propyl-1,3-oxathiane?
The canonical SMILES for (2S,4R)-2-methyl-4-propyl-1,3-oxathiane is CCC[C@@H]1CCO[C@H](C)S1.
What is the InChIKey of (2S,4R)-2-methyl-4-propyl-1,3-oxathiane?
The InChIKey is GKGOLPMYJJXRGD-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (2S,4R)-2-methyl-4-propyl-1,3-oxathiane?
(2S,4R)-2-methyl-4-propyl-1,3-oxathiane has a molecular weight of 160.28 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-methyl-4-propyl-1,3-oxathiane is sourced from PubChem (CID 6931728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).