methyl 2-(oxan-4-ylsulfanyl)hexanoate

C12H22O3S — CID 115766569

IUPACmethyl 2-(oxan-4-ylsulfanyl)hexanoate
SMILESCCCCC(SC1CCOCC1)C(=O)OC
InChIInChI=1S/C12H22O3S/c1-3-4-5-11(12(13)14-2)16-10-6-8-15-9-7-10/h10-11H,3-9H2,1-2H3
InChIKeyUIDDNGQZPRXBJY-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.63
Rot. Bonds6

About methyl 2-(oxan-4-ylsulfanyl)hexanoate

methyl 2-(oxan-4-ylsulfanyl)hexanoate (PubChem CID 115766569) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is methyl 2-(oxan-4-ylsulfanyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(oxan-4-ylsulfanyl)hexanoate
PubChem CID115766569
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Namemethyl 2-(oxan-4-ylsulfanyl)hexanoate
SMILESCCCCC(SC1CCOCC1)C(=O)OC
InChIInChI=1S/C12H22O3S/c1-3-4-5-11(12(13)14-2)16-10-6-8-15-9-7-10/h10-11H,3-9H2,1-2H3
InChIKeyUIDDNGQZPRXBJY-UHFFFAOYSA-N
XLogP2.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(oxan-4-ylamino)hexanoate
CID 103830638
methyl 2-methylsulfanylhexanoate
CID 115659192
methyl 3-(oxan-4-ylsulfanyl)butanoate
CID 62996938
methyl 2-(3-methylbutan-2-ylsulfanyl)hexanoate
CID 103706172
methyl 2-(oxolan-3-ylmethylamino)hexanoate
CID 103868431
N'-hydroxy-2-(oxan-4-ylsulfanyl)butanimidamide
CID 76980179
methyl 3-(oxan-4-ylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 62989798
CID 88879043
CID 88879043
methyl 2-(oxetan-3-yloxy)hexanoate
CID 102605289
methyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate
CID 103257015
methyl 2-phenylsulfanylhexanoate
CID 12957041
2-(oxolan-3-ylsulfanyl)butanoic acid
CID 105352660

Frequently Asked Questions

What is the IUPAC name of methyl 2-(oxan-4-ylsulfanyl)hexanoate?
The IUPAC name of methyl 2-(oxan-4-ylsulfanyl)hexanoate (CID 115766569) is methyl 2-(oxan-4-ylsulfanyl)hexanoate.
What is the SMILES notation for methyl 2-(oxan-4-ylsulfanyl)hexanoate?
The canonical SMILES for methyl 2-(oxan-4-ylsulfanyl)hexanoate is CCCCC(SC1CCOCC1)C(=O)OC.
What is the InChIKey of methyl 2-(oxan-4-ylsulfanyl)hexanoate?
The InChIKey is UIDDNGQZPRXBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-3-4-5-11(12(13)14-2)16-10-6-8-15-9-7-10/h10-11H,3-9H2,1-2H3.
What are the key properties of methyl 2-(oxan-4-ylsulfanyl)hexanoate?
methyl 2-(oxan-4-ylsulfanyl)hexanoate has a molecular weight of 246.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(oxan-4-ylsulfanyl)hexanoate is sourced from PubChem (CID 115766569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).