methyl 4-[6-(4-methoxy-2,4-dioxobutyl)sulfanylhexylsulfanyl]-3-oxobutanoate

C16H26O6S2 — CID 18667866

IUPACmethyl 4-[6-(4-methoxy-2,4-dioxobutyl)sulfanylhexylsulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSCCCCCCSCC(=O)CC(=O)OC
InChIInChI=1S/C16H26O6S2/c1-21-15(19)9-13(17)11-23-7-5-3-4-6-8-24-12-14(18)10-16(20)22-2/h3-12H2,1-2H3
InChIKeyRZKBIGZWBGINPT-UHFFFAOYSA-N
MW378.51 g/mol
LogP2.28
Rot. Bonds15

About methyl 4-[6-(4-methoxy-2,4-dioxobutyl)sulfanylhexylsulfanyl]-3-oxobutanoate

methyl 4-[6-(4-methoxy-2,4-dioxobutyl)sulfanylhexylsulfanyl]-3-oxobutanoate (PubChem CID 18667866) has the molecular formula C16H26O6S2 and a molecular weight of 378.51 g/mol. Its IUPAC name is methyl 4-[6-(4-methoxy-2,4-dioxobutyl)sulfanylhexylsulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[6-(4-methoxy-2,4-dioxobutyl)sulfanylhexylsulfanyl]-3-oxobutanoate
PubChem CID18667866
Molecular FormulaC16H26O6S2
Molecular Weight378.51 g/mol
Exact Mass378.12
IUPAC Namemethyl 4-[6-(4-methoxy-2,4-dioxobutyl)sulfanylhexylsulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSCCCCCCSCC(=O)CC(=O)OC
InChIInChI=1S/C16H26O6S2/c1-21-15(19)9-13(17)11-23-7-5-3-4-6-8-24-12-14(18)10-16(20)22-2/h3-12H2,1-2H3
InChIKeyRZKBIGZWBGINPT-UHFFFAOYSA-N
XLogP2.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(4-methoxy-2,4-dioxobutyl)sulfanylhexylsulfanyl]-3-oxobutanoate?
The IUPAC name of methyl 4-[6-(4-methoxy-2,4-dioxobutyl)sulfanylhexylsulfanyl]-3-oxobutanoate (CID 18667866) is methyl 4-[6-(4-methoxy-2,4-dioxobutyl)sulfanylhexylsulfanyl]-3-oxobutanoate.
What is the SMILES notation for methyl 4-[6-(4-methoxy-2,4-dioxobutyl)sulfanylhexylsulfanyl]-3-oxobutanoate?
The canonical SMILES for methyl 4-[6-(4-methoxy-2,4-dioxobutyl)sulfanylhexylsulfanyl]-3-oxobutanoate is COC(=O)CC(=O)CSCCCCCCSCC(=O)CC(=O)OC.
What is the InChIKey of methyl 4-[6-(4-methoxy-2,4-dioxobutyl)sulfanylhexylsulfanyl]-3-oxobutanoate?
The InChIKey is RZKBIGZWBGINPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6S2/c1-21-15(19)9-13(17)11-23-7-5-3-4-6-8-24-12-14(18)10-16(20)22-2/h3-12H2,1-2H3.
What are the key properties of methyl 4-[6-(4-methoxy-2,4-dioxobutyl)sulfanylhexylsulfanyl]-3-oxobutanoate?
methyl 4-[6-(4-methoxy-2,4-dioxobutyl)sulfanylhexylsulfanyl]-3-oxobutanoate has a molecular weight of 378.51 g/mol, XLogP of 2.28, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(4-methoxy-2,4-dioxobutyl)sulfanylhexylsulfanyl]-3-oxobutanoate is sourced from PubChem (CID 18667866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).