4-oxohexyl 2-ethoxycarbothioylsulfanyl-2-methylpropanoate

C13H22O4S2 — CID 157408266

IUPAC4-oxohexyl 2-ethoxycarbothioylsulfanyl-2-methylpropanoate
SMILESCCOC(=S)SC(C)(C)C(=O)OCCCC(=O)CC
InChIInChI=1S/C13H22O4S2/c1-5-10(14)8-7-9-17-11(15)13(3,4)19-12(18)16-6-2/h5-9H2,1-4H3
InChIKeyKCXKSPAQCAUXBX-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.12
Rot. Bonds8

About 4-oxohexyl 2-ethoxycarbothioylsulfanyl-2-methylpropanoate

4-oxohexyl 2-ethoxycarbothioylsulfanyl-2-methylpropanoate (PubChem CID 157408266) has the molecular formula C13H22O4S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 4-oxohexyl 2-ethoxycarbothioylsulfanyl-2-methylpropanoate.

Molecular Properties

Compound Name4-oxohexyl 2-ethoxycarbothioylsulfanyl-2-methylpropanoate
PubChem CID157408266
Molecular FormulaC13H22O4S2
Molecular Weight306.45 g/mol
Exact Mass306.10
IUPAC Name4-oxohexyl 2-ethoxycarbothioylsulfanyl-2-methylpropanoate
SMILESCCOC(=S)SC(C)(C)C(=O)OCCCC(=O)CC
InChIInChI=1S/C13H22O4S2/c1-5-10(14)8-7-9-17-11(15)13(3,4)19-12(18)16-6-2/h5-9H2,1-4H3
InChIKeyKCXKSPAQCAUXBX-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-Ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate
CID 101416961
[1,5-Bis(ethoxycarbothioylsulfanyl)-4-oxopentyl] acetate
CID 16214999
(1-Ethoxycarbothioylsulfanyl-4-oxopentyl) acetate
CID 101965820

Frequently Asked Questions

What is the IUPAC name of 4-oxohexyl 2-ethoxycarbothioylsulfanyl-2-methylpropanoate?
The IUPAC name of 4-oxohexyl 2-ethoxycarbothioylsulfanyl-2-methylpropanoate (CID 157408266) is 4-oxohexyl 2-ethoxycarbothioylsulfanyl-2-methylpropanoate.
What is the SMILES notation for 4-oxohexyl 2-ethoxycarbothioylsulfanyl-2-methylpropanoate?
The canonical SMILES for 4-oxohexyl 2-ethoxycarbothioylsulfanyl-2-methylpropanoate is CCOC(=S)SC(C)(C)C(=O)OCCCC(=O)CC.
What is the InChIKey of 4-oxohexyl 2-ethoxycarbothioylsulfanyl-2-methylpropanoate?
The InChIKey is KCXKSPAQCAUXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S2/c1-5-10(14)8-7-9-17-11(15)13(3,4)19-12(18)16-6-2/h5-9H2,1-4H3.
What are the key properties of 4-oxohexyl 2-ethoxycarbothioylsulfanyl-2-methylpropanoate?
4-oxohexyl 2-ethoxycarbothioylsulfanyl-2-methylpropanoate has a molecular weight of 306.45 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxohexyl 2-ethoxycarbothioylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 157408266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).