methyl 2-(thiane-2-carbonyl)hexanoate

C13H22O3S — CID 80636652

IUPACmethyl 2-(thiane-2-carbonyl)hexanoate
SMILESCCCCC(C(=O)OC)C(=O)C1CCCCS1
InChIInChI=1S/C13H22O3S/c1-3-4-7-10(13(15)16-2)12(14)11-8-5-6-9-17-11/h10-11H,3-9H2,1-2H3
InChIKeyLYMXSWCKMFWIMW-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.82
Rot. Bonds6

About methyl 2-(thiane-2-carbonyl)hexanoate

methyl 2-(thiane-2-carbonyl)hexanoate (PubChem CID 80636652) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is methyl 2-(thiane-2-carbonyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(thiane-2-carbonyl)hexanoate
PubChem CID80636652
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Namemethyl 2-(thiane-2-carbonyl)hexanoate
SMILESCCCCC(C(=O)OC)C(=O)C1CCCCS1
InChIInChI=1S/C13H22O3S/c1-3-4-7-10(13(15)16-2)12(14)11-8-5-6-9-17-11/h10-11H,3-9H2,1-2H3
InChIKeyLYMXSWCKMFWIMW-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(thiane-2-carbonyl)hexanoate?
The IUPAC name of methyl 2-(thiane-2-carbonyl)hexanoate (CID 80636652) is methyl 2-(thiane-2-carbonyl)hexanoate.
What is the SMILES notation for methyl 2-(thiane-2-carbonyl)hexanoate?
The canonical SMILES for methyl 2-(thiane-2-carbonyl)hexanoate is CCCCC(C(=O)OC)C(=O)C1CCCCS1.
What is the InChIKey of methyl 2-(thiane-2-carbonyl)hexanoate?
The InChIKey is LYMXSWCKMFWIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-3-4-7-10(13(15)16-2)12(14)11-8-5-6-9-17-11/h10-11H,3-9H2,1-2H3.
What are the key properties of methyl 2-(thiane-2-carbonyl)hexanoate?
methyl 2-(thiane-2-carbonyl)hexanoate has a molecular weight of 258.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(thiane-2-carbonyl)hexanoate is sourced from PubChem (CID 80636652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).