ethyl 4-acetyloxy-6-ethanethioylsulfanyl-2-methylhexanoate

C13H22O4S2 — CID 59993613

IUPACethyl 4-acetyloxy-6-ethanethioylsulfanyl-2-methylhexanoate
SMILESCCOC(=O)C(C)CC(CCSC(C)=S)OC(C)=O
InChIInChI=1S/C13H22O4S2/c1-5-16-13(15)9(2)8-12(17-10(3)14)6-7-19-11(4)18/h9,12H,5-8H2,1-4H3
InChIKeyNNJHUHSFCJQVHQ-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.98
Rot. Bonds8

About ethyl 4-acetyloxy-6-ethanethioylsulfanyl-2-methylhexanoate

ethyl 4-acetyloxy-6-ethanethioylsulfanyl-2-methylhexanoate (PubChem CID 59993613) has the molecular formula C13H22O4S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is ethyl 4-acetyloxy-6-ethanethioylsulfanyl-2-methylhexanoate.

Molecular Properties

Compound Nameethyl 4-acetyloxy-6-ethanethioylsulfanyl-2-methylhexanoate
PubChem CID59993613
Molecular FormulaC13H22O4S2
Molecular Weight306.45 g/mol
Exact Mass306.10
IUPAC Nameethyl 4-acetyloxy-6-ethanethioylsulfanyl-2-methylhexanoate
SMILESCCOC(=O)C(C)CC(CCSC(C)=S)OC(C)=O
InChIInChI=1S/C13H22O4S2/c1-5-16-13(15)9(2)8-12(17-10(3)14)6-7-19-11(4)18/h9,12H,5-8H2,1-4H3
InChIKeyNNJHUHSFCJQVHQ-UHFFFAOYSA-N
XLogP2.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyloxy-6-ethanethioylsulfanyl-2-methylhexanoate?
The IUPAC name of ethyl 4-acetyloxy-6-ethanethioylsulfanyl-2-methylhexanoate (CID 59993613) is ethyl 4-acetyloxy-6-ethanethioylsulfanyl-2-methylhexanoate.
What is the SMILES notation for ethyl 4-acetyloxy-6-ethanethioylsulfanyl-2-methylhexanoate?
The canonical SMILES for ethyl 4-acetyloxy-6-ethanethioylsulfanyl-2-methylhexanoate is CCOC(=O)C(C)CC(CCSC(C)=S)OC(C)=O.
What is the InChIKey of ethyl 4-acetyloxy-6-ethanethioylsulfanyl-2-methylhexanoate?
The InChIKey is NNJHUHSFCJQVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S2/c1-5-16-13(15)9(2)8-12(17-10(3)14)6-7-19-11(4)18/h9,12H,5-8H2,1-4H3.
What are the key properties of ethyl 4-acetyloxy-6-ethanethioylsulfanyl-2-methylhexanoate?
ethyl 4-acetyloxy-6-ethanethioylsulfanyl-2-methylhexanoate has a molecular weight of 306.45 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxy-6-ethanethioylsulfanyl-2-methylhexanoate is sourced from PubChem (CID 59993613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).