5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one

C10H11NO3S — CID 116831038

IUPAC5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(C(O)CCS)ccc2o1
InChIInChI=1S/C10H11NO3S/c12-8(3-4-15)6-1-2-9-7(5-6)11-10(13)14-9/h1-2,5,8,12,15H,3-4H2,(H,11,13)
InChIKeyIFDDJXUUMURJEO-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.47
Rot. Bonds3

About 5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one

5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one (PubChem CID 116831038) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one
PubChem CID116831038
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(C(O)CCS)ccc2o1
InChIInChI=1S/C10H11NO3S/c12-8(3-4-15)6-1-2-9-7(5-6)11-10(13)14-9/h1-2,5,8,12,15H,3-4H2,(H,11,13)
InChIKeyIFDDJXUUMURJEO-UHFFFAOYSA-N
XLogP1.47
TPSA66.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one
CID 65426000
5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116952874
5-hydroxy-5-(2-oxo-3H-1,3-benzoxazol-6-yl)pentanoic acid
CID 43322377
5-[1-(dimethylamino)-2-hydroxyethyl]-3H-1,3-benzoxazol-2-one
CID 116857298
5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116936812
5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116909138
5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one
CID 116910669
5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 116933145
6-(3-cyclohexyl-1-hydroxypropyl)-3H-1,3-benzoxazol-2-one
CID 61089171
5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116961970
5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116933612

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one (CID 116831038) is 5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(C(O)CCS)ccc2o1.
What is the InChIKey of 5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is IFDDJXUUMURJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c12-8(3-4-15)6-1-2-9-7(5-6)11-10(13)14-9/h1-2,5,8,12,15H,3-4H2,(H,11,13).
What are the key properties of 5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one?
5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 225.27 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116831038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).