1,1-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1,2,5-thiadiazolidin-3-ol

C9H14N2O4S — CID 174472089

IUPAC1,1-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1,2,5-thiadiazolidin-3-ol
SMILESOc1ccc(CN2CC(O)NS2(O)O)cc1
InChIInChI=1S/C9H14N2O4S/c12-8-3-1-7(2-4-8)5-11-6-9(13)10-16(11,14)15/h1-4,9-10,12-15H,5-6H2
InChIKeyMBYXWSAUSZMZOO-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.70
Rot. Bonds2

About 1,1-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1,2,5-thiadiazolidin-3-ol

1,1-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1,2,5-thiadiazolidin-3-ol (PubChem CID 174472089) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 1,1-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1,2,5-thiadiazolidin-3-ol.

Molecular Properties

Compound Name1,1-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1,2,5-thiadiazolidin-3-ol
PubChem CID174472089
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name1,1-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1,2,5-thiadiazolidin-3-ol
SMILESOc1ccc(CN2CC(O)NS2(O)O)cc1
InChIInChI=1S/C9H14N2O4S/c12-8-3-1-7(2-4-8)5-11-6-9(13)10-16(11,14)15/h1-4,9-10,12-15H,5-6H2
InChIKeyMBYXWSAUSZMZOO-UHFFFAOYSA-N
XLogP0.70
TPSA96.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoic acid
CID 69321702
3-methylbutan-2-yl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate
CID 174472129
4-[(3,5-dimethylpiperidin-1-yl)methyl]phenol
CID 79015530
4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol
CID 80505171
2-methylpropyl 5-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]thiophene-2-carboxylate
CID 174472090
4-[(3,4-dimethylpiperazin-1-yl)methyl]phenol
CID 82973086
(2-acetamido-4-hydroxyphenyl)-[4-[2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)ethyl]benzoyl]oxyarsinic acid
CID 174472080
3-[(4-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-2-one
CID 84786054
4-[[4-[(4-hydroxyphenyl)methyl]cyclohexyl]methyl]phenol
CID 86168962
4-[(4-hydroxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 107409902
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone
CID 66211397
1-benzyl-4-(4-hydroxyphenyl)piperidine-3,5-diol
CID 22127210

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1,2,5-thiadiazolidin-3-ol?
The IUPAC name of 1,1-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1,2,5-thiadiazolidin-3-ol (CID 174472089) is 1,1-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1,2,5-thiadiazolidin-3-ol.
What is the SMILES notation for 1,1-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1,2,5-thiadiazolidin-3-ol?
The canonical SMILES for 1,1-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1,2,5-thiadiazolidin-3-ol is Oc1ccc(CN2CC(O)NS2(O)O)cc1.
What is the InChIKey of 1,1-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1,2,5-thiadiazolidin-3-ol?
The InChIKey is MBYXWSAUSZMZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c12-8-3-1-7(2-4-8)5-11-6-9(13)10-16(11,14)15/h1-4,9-10,12-15H,5-6H2.
What are the key properties of 1,1-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1,2,5-thiadiazolidin-3-ol?
1,1-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1,2,5-thiadiazolidin-3-ol has a molecular weight of 246.29 g/mol, XLogP of 0.70, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1,2,5-thiadiazolidin-3-ol is sourced from PubChem (CID 174472089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).