methyl 4-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexanoate

C11H18O4S2 — CID 176592694

IUPACmethyl 4-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexanoate
SMILESCCOC(=S)SC(CC(C)C(=O)OC)C(C)=O
InChIInChI=1S/C11H18O4S2/c1-5-15-11(16)17-9(8(3)12)6-7(2)10(13)14-4/h7,9H,5-6H2,1-4H3
InChIKeyNKNMMRCFUQHAPM-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.20
Rot. Bonds6

About methyl 4-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexanoate

methyl 4-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexanoate (PubChem CID 176592694) has the molecular formula C11H18O4S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is methyl 4-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 4-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexanoate
PubChem CID176592694
Molecular FormulaC11H18O4S2
Molecular Weight278.40 g/mol
Exact Mass278.06
IUPAC Namemethyl 4-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexanoate
SMILESCCOC(=S)SC(CC(C)C(=O)OC)C(C)=O
InChIInChI=1S/C11H18O4S2/c1-5-15-11(16)17-9(8(3)12)6-7(2)10(13)14-4/h7,9H,5-6H2,1-4H3
InChIKeyNKNMMRCFUQHAPM-UHFFFAOYSA-N
XLogP2.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-Ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate
CID 101416961
Methyl 6-t-butylthio-2,2-dimethyl-5-oxohexanoate
CID 14980527
Ethyl 2-acetylsulfanyl-5-oxohexanoate
CID 135171331
Diethyl 2-methylsulfanylcarbothioylhexanedioate
CID 10913356
Diethyl 2-butylsulfanylcarbothioylhexanedioate
CID 10958587
Ethyl 5-acetylthiolane-3-carboxylate
CID 158035495
3-(1,3-Dithian-2-yl)-5-oxo hexanoic acid ethyl ester
CID 170987961

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexanoate?
The IUPAC name of methyl 4-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexanoate (CID 176592694) is methyl 4-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexanoate.
What is the SMILES notation for methyl 4-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexanoate?
The canonical SMILES for methyl 4-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexanoate is CCOC(=S)SC(CC(C)C(=O)OC)C(C)=O.
What is the InChIKey of methyl 4-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexanoate?
The InChIKey is NKNMMRCFUQHAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S2/c1-5-15-11(16)17-9(8(3)12)6-7(2)10(13)14-4/h7,9H,5-6H2,1-4H3.
What are the key properties of methyl 4-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexanoate?
methyl 4-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexanoate has a molecular weight of 278.40 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethoxycarbothioylsulfanyl-2-methyl-5-oxohexanoate is sourced from PubChem (CID 176592694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).