6-methylsulfanyl-4-[2-(6-oxooxan-3-yl)propyl]oxan-2-one

C14H22O4S — CID 167184723

IUPAC6-methylsulfanyl-4-[2-(6-oxooxan-3-yl)propyl]oxan-2-one
SMILESCSC1CC(CC(C)C2CCC(=O)OC2)CC(=O)O1
InChIInChI=1S/C14H22O4S/c1-9(11-3-4-12(15)17-8-11)5-10-6-13(16)18-14(7-10)19-2/h9-11,14H,3-8H2,1-2H3
InChIKeyPMVHILCQLYJVCO-UHFFFAOYSA-N
MW286.39 g/mol
LogP2.61
Rot. Bonds4

About 6-methylsulfanyl-4-[2-(6-oxooxan-3-yl)propyl]oxan-2-one

6-methylsulfanyl-4-[2-(6-oxooxan-3-yl)propyl]oxan-2-one (PubChem CID 167184723) has the molecular formula C14H22O4S and a molecular weight of 286.39 g/mol. Its IUPAC name is 6-methylsulfanyl-4-[2-(6-oxooxan-3-yl)propyl]oxan-2-one.

Molecular Properties

Compound Name6-methylsulfanyl-4-[2-(6-oxooxan-3-yl)propyl]oxan-2-one
PubChem CID167184723
Molecular FormulaC14H22O4S
Molecular Weight286.39 g/mol
Exact Mass286.12
IUPAC Name6-methylsulfanyl-4-[2-(6-oxooxan-3-yl)propyl]oxan-2-one
SMILESCSC1CC(CC(C)C2CCC(=O)OC2)CC(=O)O1
InChIInChI=1S/C14H22O4S/c1-9(11-3-4-12(15)17-8-11)5-10-6-13(16)18-14(7-10)19-2/h9-11,14H,3-8H2,1-2H3
InChIKeyPMVHILCQLYJVCO-UHFFFAOYSA-N
XLogP2.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-4-[2-(6-oxooxan-3-yl)propyl]oxan-2-one?
The IUPAC name of 6-methylsulfanyl-4-[2-(6-oxooxan-3-yl)propyl]oxan-2-one (CID 167184723) is 6-methylsulfanyl-4-[2-(6-oxooxan-3-yl)propyl]oxan-2-one.
What is the SMILES notation for 6-methylsulfanyl-4-[2-(6-oxooxan-3-yl)propyl]oxan-2-one?
The canonical SMILES for 6-methylsulfanyl-4-[2-(6-oxooxan-3-yl)propyl]oxan-2-one is CSC1CC(CC(C)C2CCC(=O)OC2)CC(=O)O1.
What is the InChIKey of 6-methylsulfanyl-4-[2-(6-oxooxan-3-yl)propyl]oxan-2-one?
The InChIKey is PMVHILCQLYJVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4S/c1-9(11-3-4-12(15)17-8-11)5-10-6-13(16)18-14(7-10)19-2/h9-11,14H,3-8H2,1-2H3.
What are the key properties of 6-methylsulfanyl-4-[2-(6-oxooxan-3-yl)propyl]oxan-2-one?
6-methylsulfanyl-4-[2-(6-oxooxan-3-yl)propyl]oxan-2-one has a molecular weight of 286.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-4-[2-(6-oxooxan-3-yl)propyl]oxan-2-one is sourced from PubChem (CID 167184723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).