formyl 4-formyloxy-4-hydroxy-3-sulfanylidenebutanoate

C6H6O6S — CID 90984942

IUPACformyl 4-formyloxy-4-hydroxy-3-sulfanylidenebutanoate
SMILESO=COC(=O)CC(=S)C(O)OC=O
InChIInChI=1S/C6H6O6S/c7-2-11-5(9)1-4(13)6(10)12-3-8/h2-3,6,10H,1H2
InChIKeyGEPNHTQQDYOUNK-UHFFFAOYSA-N
MW206.17 g/mol
LogP-1.06
Rot. Bonds6

About formyl 4-formyloxy-4-hydroxy-3-sulfanylidenebutanoate

formyl 4-formyloxy-4-hydroxy-3-sulfanylidenebutanoate (PubChem CID 90984942) has the molecular formula C6H6O6S and a molecular weight of 206.17 g/mol. Its IUPAC name is formyl 4-formyloxy-4-hydroxy-3-sulfanylidenebutanoate.

Molecular Properties

Compound Nameformyl 4-formyloxy-4-hydroxy-3-sulfanylidenebutanoate
PubChem CID90984942
Molecular FormulaC6H6O6S
Molecular Weight206.17 g/mol
Exact Mass205.99
IUPAC Nameformyl 4-formyloxy-4-hydroxy-3-sulfanylidenebutanoate
SMILESO=COC(=O)CC(=S)C(O)OC=O
InChIInChI=1S/C6H6O6S/c7-2-11-5(9)1-4(13)6(10)12-3-8/h2-3,6,10H,1H2
InChIKeyGEPNHTQQDYOUNK-UHFFFAOYSA-N
XLogP-1.06
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

trisodium;3-O-formyl 1-O-methyl propanedioate;hydride
CID 173454112
diformyl pentanedioate
CID 57199083
3-formyloxy-3-hydroxypropanoic acid
CID 58523990
diformyl octanedioate
CID 22123750
diformyl dodecanedioate
CID 57224405
formyl 2-(2,3-dihydroxypropoxy)acetate
CID 87900823
formyl 3,6-dihydroxyhex-4-enoate
CID 173098007
[(2Z)-2-ethylidene-1-hydroxypentyl] formate
CID 143018862
4-O-chloro 1-O-formyl butanedioate
CID 57452790
ethyl 4-hydroxy-3-sulfanylidenepentanoate
CID 57254459
3-formyloxybut-3-en-2-yl formate
CID 19350192
copper bis(4-formyloxy-4-oxobutanoate)
CID 158955876

Frequently Asked Questions

What is the IUPAC name of formyl 4-formyloxy-4-hydroxy-3-sulfanylidenebutanoate?
The IUPAC name of formyl 4-formyloxy-4-hydroxy-3-sulfanylidenebutanoate (CID 90984942) is formyl 4-formyloxy-4-hydroxy-3-sulfanylidenebutanoate.
What is the SMILES notation for formyl 4-formyloxy-4-hydroxy-3-sulfanylidenebutanoate?
The canonical SMILES for formyl 4-formyloxy-4-hydroxy-3-sulfanylidenebutanoate is O=COC(=O)CC(=S)C(O)OC=O.
What is the InChIKey of formyl 4-formyloxy-4-hydroxy-3-sulfanylidenebutanoate?
The InChIKey is GEPNHTQQDYOUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O6S/c7-2-11-5(9)1-4(13)6(10)12-3-8/h2-3,6,10H,1H2.
What are the key properties of formyl 4-formyloxy-4-hydroxy-3-sulfanylidenebutanoate?
formyl 4-formyloxy-4-hydroxy-3-sulfanylidenebutanoate has a molecular weight of 206.17 g/mol, XLogP of -1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 4-formyloxy-4-hydroxy-3-sulfanylidenebutanoate is sourced from PubChem (CID 90984942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).