5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-3,1-benzoxazine-2,4-dione

C11H11NO5S — CID 170820717

IUPAC5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-3,1-benzoxazine-2,4-dione
SMILESO=c1[nH]c2cccc(C(O)C(O)CS)c2c(=O)o1
InChIInChI=1S/C11H11NO5S/c13-7(4-18)9(14)5-2-1-3-6-8(5)10(15)17-11(16)12-6/h1-3,7,9,13-14,18H,4H2,(H,12,16)
InChIKeyCAJONWKHHGBRIN-UHFFFAOYSA-N
MW269.28 g/mol
LogP-0.19
Rot. Bonds3

About 5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-3,1-benzoxazine-2,4-dione

5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-3,1-benzoxazine-2,4-dione (PubChem CID 170820717) has the molecular formula C11H11NO5S and a molecular weight of 269.28 g/mol. Its IUPAC name is 5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-3,1-benzoxazine-2,4-dione
PubChem CID170820717
Molecular FormulaC11H11NO5S
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Name5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-3,1-benzoxazine-2,4-dione
SMILESO=c1[nH]c2cccc(C(O)C(O)CS)c2c(=O)o1
InChIInChI=1S/C11H11NO5S/c13-7(4-18)9(14)5-2-1-3-6-8(5)10(15)17-11(16)12-6/h1-3,7,9,13-14,18H,4H2,(H,12,16)
InChIKeyCAJONWKHHGBRIN-UHFFFAOYSA-N
XLogP-0.19
TPSA103.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-3,1-benzoxazine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-3,1-benzoxazine-2,4-dione
CID 171891058
4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde
CID 170820672
5-(methoxymethyl)-1H-3,1-benzoxazine-2,4-dione
CID 170859868
1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol
CID 170820650
2-hydroxy-2-(2-oxo-3H-1,3-benzoxazol-7-yl)acetic acid
CID 131403905
1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819508
1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170819789
1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820724
7-propan-2-yl-3H-1,3-benzoxazol-2-one
CID 13206862
4-(2,4-dioxo-1H-3,1-benzoxazin-5-yl)but-3-enenitrile
CID 170800496
2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820348
3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid
CID 83889831

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-3,1-benzoxazine-2,4-dione (CID 170820717) is 5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-3,1-benzoxazine-2,4-dione is O=c1[nH]c2cccc(C(O)C(O)CS)c2c(=O)o1.
What is the InChIKey of 5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-3,1-benzoxazine-2,4-dione?
The InChIKey is CAJONWKHHGBRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S/c13-7(4-18)9(14)5-2-1-3-6-8(5)10(15)17-11(16)12-6/h1-3,7,9,13-14,18H,4H2,(H,12,16).
What are the key properties of 5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-3,1-benzoxazine-2,4-dione?
5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-3,1-benzoxazine-2,4-dione has a molecular weight of 269.28 g/mol, XLogP of -0.19, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxy-3-sulfanylpropyl)-1H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 170820717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).