1-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]hexan-3-yl formate

C16H28O4S2 — CID 142135425

IUPAC1-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]hexan-3-yl formate
SMILESCCCC(CCSCCCSCCC1CCC(=O)O1)OC=O
InChIInChI=1S/C16H28O4S2/c1-2-4-14(19-13-17)7-11-21-9-3-10-22-12-8-15-5-6-16(18)20-15/h13-15H,2-12H2,1H3
InChIKeyWNYLZIRBMNFVFB-UHFFFAOYSA-N
MW348.53 g/mol
LogP3.67
Rot. Bonds14

About 1-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]hexan-3-yl formate

1-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]hexan-3-yl formate (PubChem CID 142135425) has the molecular formula C16H28O4S2 and a molecular weight of 348.53 g/mol. Its IUPAC name is 1-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]hexan-3-yl formate.

Molecular Properties

Compound Name1-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]hexan-3-yl formate
PubChem CID142135425
Molecular FormulaC16H28O4S2
Molecular Weight348.53 g/mol
Exact Mass348.14
IUPAC Name1-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]hexan-3-yl formate
SMILESCCCC(CCSCCCSCCC1CCC(=O)O1)OC=O
InChIInChI=1S/C16H28O4S2/c1-2-4-14(19-13-17)7-11-21-9-3-10-22-12-8-15-5-6-16(18)20-15/h13-15H,2-12H2,1H3
InChIKeyWNYLZIRBMNFVFB-UHFFFAOYSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]hexan-3-yl formate?
The IUPAC name of 1-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]hexan-3-yl formate (CID 142135425) is 1-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]hexan-3-yl formate.
What is the SMILES notation for 1-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]hexan-3-yl formate?
The canonical SMILES for 1-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]hexan-3-yl formate is CCCC(CCSCCCSCCC1CCC(=O)O1)OC=O.
What is the InChIKey of 1-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]hexan-3-yl formate?
The InChIKey is WNYLZIRBMNFVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4S2/c1-2-4-14(19-13-17)7-11-21-9-3-10-22-12-8-15-5-6-16(18)20-15/h13-15H,2-12H2,1H3.
What are the key properties of 1-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]hexan-3-yl formate?
1-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]hexan-3-yl formate has a molecular weight of 348.53 g/mol, XLogP of 3.67, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]hexan-3-yl formate is sourced from PubChem (CID 142135425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).