6-[2-[2-[2-(6-oxooxan-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one

C16H26O4S2 — CID 20633534

IUPAC6-[2-[2-[2-(6-oxooxan-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one
SMILESO=C1CCCC(CCSCCSCCC2CCCC(=O)O2)O1
InChIInChI=1S/C16H26O4S2/c17-15-5-1-3-13(19-15)7-9-21-11-12-22-10-8-14-4-2-6-16(18)20-14/h13-14H,1-12H2
InChIKeySMKZPQJDQWRGEA-UHFFFAOYSA-N
MW346.51 g/mol
LogP3.42
Rot. Bonds9

About 6-[2-[2-[2-(6-oxooxan-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one

6-[2-[2-[2-(6-oxooxan-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one (PubChem CID 20633534) has the molecular formula C16H26O4S2 and a molecular weight of 346.51 g/mol. Its IUPAC name is 6-[2-[2-[2-(6-oxooxan-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one.

Molecular Properties

Compound Name6-[2-[2-[2-(6-oxooxan-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one
PubChem CID20633534
Molecular FormulaC16H26O4S2
Molecular Weight346.51 g/mol
Exact Mass346.13
IUPAC Name6-[2-[2-[2-(6-oxooxan-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one
SMILESO=C1CCCC(CCSCCSCCC2CCCC(=O)O2)O1
InChIInChI=1S/C16H26O4S2/c17-15-5-1-3-13(19-15)7-9-21-11-12-22-10-8-14-4-2-6-16(18)20-14/h13-14H,1-12H2
InChIKeySMKZPQJDQWRGEA-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 53.42
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 6-[2-[2-[2-(6-oxooxan-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one?
The IUPAC name of 6-[2-[2-[2-(6-oxooxan-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one (CID 20633534) is 6-[2-[2-[2-(6-oxooxan-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one.
What is the SMILES notation for 6-[2-[2-[2-(6-oxooxan-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one?
The canonical SMILES for 6-[2-[2-[2-(6-oxooxan-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one is O=C1CCCC(CCSCCSCCC2CCCC(=O)O2)O1.
What is the InChIKey of 6-[2-[2-[2-(6-oxooxan-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one?
The InChIKey is SMKZPQJDQWRGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4S2/c17-15-5-1-3-13(19-15)7-9-21-11-12-22-10-8-14-4-2-6-16(18)20-14/h13-14H,1-12H2.
What are the key properties of 6-[2-[2-[2-(6-oxooxan-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one?
6-[2-[2-[2-(6-oxooxan-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one has a molecular weight of 346.51 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[2-(6-oxooxan-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one is sourced from PubChem (CID 20633534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).