2-(3-oxopropyldisulfanyl)ethyl formate

C6H10O3S2 — CID 176677121

IUPAC2-(3-oxopropyldisulfanyl)ethyl formate
SMILESO=CCCSSCCOC=O
InChIInChI=1S/C6H10O3S2/c7-2-1-4-10-11-5-3-9-6-8/h2,6H,1,3-5H2
InChIKeyRLXVDTTZCZHDDR-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.13
Rot. Bonds8

About 2-(3-oxopropyldisulfanyl)ethyl formate

2-(3-oxopropyldisulfanyl)ethyl formate (PubChem CID 176677121) has the molecular formula C6H10O3S2 and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-(3-oxopropyldisulfanyl)ethyl formate.

Molecular Properties

Compound Name2-(3-oxopropyldisulfanyl)ethyl formate
PubChem CID176677121
Molecular FormulaC6H10O3S2
Molecular Weight194.28 g/mol
Exact Mass194.01
IUPAC Name2-(3-oxopropyldisulfanyl)ethyl formate
SMILESO=CCCSSCCOC=O
InChIInChI=1S/C6H10O3S2/c7-2-1-4-10-11-5-3-9-6-8/h2,6H,1,3-5H2
InChIKeyRLXVDTTZCZHDDR-UHFFFAOYSA-N
XLogP1.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(methylamino)ethyldisulfanyl]ethyl formate
CID 89256338
2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate
CID 122630071
2-(chloromethylsulfanyl)ethyl formate
CID 174144052
11-(11-oxoundecyldisulfanyl)undecanal
CID 87770943
but-3-enyl formate
CID 10909500
2-iodoethyl formate
CID 18329598
2-[2-[2-[2-[2-[2-[2-[2-(2-methylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl formate
CID 155761991
formaldehyde;2-[2-[2-[2-methoxyethyl(methyl)amino]ethyldisulfanyl]ethyl-methylamino]ethyl formate
CID 176995754
[(E)-pent-3-enyl] formate
CID 14644551
2-bromoethyl formate;ethane
CID 143917074
(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid
CID 90195833
formaldehyde;3-[2-[2-[3-methoxypropyl(methyl)amino]ethyldisulfanyl]ethyl-methylamino]propyl formate
CID 176998850

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxopropyldisulfanyl)ethyl formate?
The IUPAC name of 2-(3-oxopropyldisulfanyl)ethyl formate (CID 176677121) is 2-(3-oxopropyldisulfanyl)ethyl formate.
What is the SMILES notation for 2-(3-oxopropyldisulfanyl)ethyl formate?
The canonical SMILES for 2-(3-oxopropyldisulfanyl)ethyl formate is O=CCCSSCCOC=O.
What is the InChIKey of 2-(3-oxopropyldisulfanyl)ethyl formate?
The InChIKey is RLXVDTTZCZHDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S2/c7-2-1-4-10-11-5-3-9-6-8/h2,6H,1,3-5H2.
What are the key properties of 2-(3-oxopropyldisulfanyl)ethyl formate?
2-(3-oxopropyldisulfanyl)ethyl formate has a molecular weight of 194.28 g/mol, XLogP of 1.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxopropyldisulfanyl)ethyl formate is sourced from PubChem (CID 176677121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).