6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid;1-[6-[(methyldisulfanyl)methyl]oxan-3-yl]ethanone

C17H30O5S4 — CID 160674124

IUPAC6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid;1-[6-[(methyldisulfanyl)methyl]oxan-3-yl]ethanone
SMILESCSSCC1CCC(C(=O)O)CO1.CSSCC1CCC(C(C)=O)CO1
InChIInChI=1S/C9H16O2S2.C8H14O3S2/c1-7(10)8-3-4-9(11-5-8)6-13-12-2;1-12-13-5-7-3-2-6(4-11-7)8(9)10/h8-9H,3-6H2,1-2H3;6-7H,2-5H2,1H3,(H,9,10)
InChIKeyRNHSSQHRIQQYRP-UHFFFAOYSA-N
MW442.69 g/mol
LogP4.26
Rot. Bonds8

About 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid;1-[6-[(methyldisulfanyl)methyl]oxan-3-yl]ethanone

6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid;1-[6-[(methyldisulfanyl)methyl]oxan-3-yl]ethanone (PubChem CID 160674124) has the molecular formula C17H30O5S4 and a molecular weight of 442.69 g/mol. Its IUPAC name is 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid;1-[6-[(methyldisulfanyl)methyl]oxan-3-yl]ethanone.

Molecular Properties

Compound Name6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid;1-[6-[(methyldisulfanyl)methyl]oxan-3-yl]ethanone
PubChem CID160674124
Molecular FormulaC17H30O5S4
Molecular Weight442.69 g/mol
Exact Mass442.10
IUPAC Name6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid;1-[6-[(methyldisulfanyl)methyl]oxan-3-yl]ethanone
SMILESCSSCC1CCC(C(=O)O)CO1.CSSCC1CCC(C(C)=O)CO1
InChIInChI=1S/C9H16O2S2.C8H14O3S2/c1-7(10)8-3-4-9(11-5-8)6-13-12-2;1-12-13-5-7-3-2-6(4-11-7)8(9)10/h8-9H,3-6H2,1-2H3;6-7H,2-5H2,1H3,(H,9,10)
InChIKeyRNHSSQHRIQQYRP-UHFFFAOYSA-N
XLogP4.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.69
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid;1-[6-[(methyldisulfanyl)methyl]oxan-3-yl]ethanone?
The IUPAC name of 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid;1-[6-[(methyldisulfanyl)methyl]oxan-3-yl]ethanone (CID 160674124) is 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid;1-[6-[(methyldisulfanyl)methyl]oxan-3-yl]ethanone.
What is the SMILES notation for 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid;1-[6-[(methyldisulfanyl)methyl]oxan-3-yl]ethanone?
The canonical SMILES for 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid;1-[6-[(methyldisulfanyl)methyl]oxan-3-yl]ethanone is CSSCC1CCC(C(=O)O)CO1.CSSCC1CCC(C(C)=O)CO1.
What is the InChIKey of 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid;1-[6-[(methyldisulfanyl)methyl]oxan-3-yl]ethanone?
The InChIKey is RNHSSQHRIQQYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2.C8H14O3S2/c1-7(10)8-3-4-9(11-5-8)6-13-12-2;1-12-13-5-7-3-2-6(4-11-7)8(9)10/h8-9H,3-6H2,1-2H3;6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid;1-[6-[(methyldisulfanyl)methyl]oxan-3-yl]ethanone?
6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid;1-[6-[(methyldisulfanyl)methyl]oxan-3-yl]ethanone has a molecular weight of 442.69 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid;1-[6-[(methyldisulfanyl)methyl]oxan-3-yl]ethanone is sourced from PubChem (CID 160674124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).