methyl 7-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]heptanoate

C19H34O4S2 — CID 142135464

IUPACmethyl 7-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]heptanoate
SMILESCOC(=O)CCCCCCSCCCSCCCC1CCCC(=O)O1
InChIInChI=1S/C19H34O4S2/c1-22-18(20)11-4-2-3-5-13-24-15-8-16-25-14-7-10-17-9-6-12-19(21)23-17/h17H,2-16H2,1H3
InChIKeyWVLMHOBYZIZNTI-UHFFFAOYSA-N
MW390.61 g/mol
LogP4.84
Rot. Bonds15

About methyl 7-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]heptanoate

methyl 7-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]heptanoate (PubChem CID 142135464) has the molecular formula C19H34O4S2 and a molecular weight of 390.61 g/mol. Its IUPAC name is methyl 7-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]heptanoate
PubChem CID142135464
Molecular FormulaC19H34O4S2
Molecular Weight390.61 g/mol
Exact Mass390.19
IUPAC Namemethyl 7-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]heptanoate
SMILESCOC(=O)CCCCCCSCCCSCCCC1CCCC(=O)O1
InChIInChI=1S/C19H34O4S2/c1-22-18(20)11-4-2-3-5-13-24-15-8-16-25-14-7-10-17-9-6-12-19(21)23-17/h17H,2-16H2,1H3
InChIKeyWVLMHOBYZIZNTI-UHFFFAOYSA-N
XLogP4.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.61
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]heptanoate?
The IUPAC name of methyl 7-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]heptanoate (CID 142135464) is methyl 7-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]heptanoate.
What is the SMILES notation for methyl 7-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]heptanoate?
The canonical SMILES for methyl 7-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]heptanoate is COC(=O)CCCCCCSCCCSCCCC1CCCC(=O)O1.
What is the InChIKey of methyl 7-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]heptanoate?
The InChIKey is WVLMHOBYZIZNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4S2/c1-22-18(20)11-4-2-3-5-13-24-15-8-16-25-14-7-10-17-9-6-12-19(21)23-17/h17H,2-16H2,1H3.
What are the key properties of methyl 7-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]heptanoate?
methyl 7-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]heptanoate has a molecular weight of 390.61 g/mol, XLogP of 4.84, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]heptanoate is sourced from PubChem (CID 142135464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).