6-amino-5-(3-hydroxypropylsulfanyl)-3H-1,3-benzoxazol-2-one

C10H12N2O3S — CID 115426090

IUPAC6-amino-5-(3-hydroxypropylsulfanyl)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1SCCCO
InChIInChI=1S/C10H12N2O3S/c11-6-4-8-7(12-10(14)15-8)5-9(6)16-3-1-2-13/h4-5,13H,1-3,11H2,(H,12,14)
InChIKeyIRRSVBRRTILMCI-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.18
Rot. Bonds4

About 6-amino-5-(3-hydroxypropylsulfanyl)-3H-1,3-benzoxazol-2-one

6-amino-5-(3-hydroxypropylsulfanyl)-3H-1,3-benzoxazol-2-one (PubChem CID 115426090) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 6-amino-5-(3-hydroxypropylsulfanyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(3-hydroxypropylsulfanyl)-3H-1,3-benzoxazol-2-one
PubChem CID115426090
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name6-amino-5-(3-hydroxypropylsulfanyl)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1SCCCO
InChIInChI=1S/C10H12N2O3S/c11-6-4-8-7(12-10(14)15-8)5-9(6)16-3-1-2-13/h4-5,13H,1-3,11H2,(H,12,14)
InChIKeyIRRSVBRRTILMCI-UHFFFAOYSA-N
XLogP1.18
TPSA92.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(3-hydroxypropylsulfanyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(3-hydroxypropylsulfanyl)-3H-1,3-benzoxazol-2-one (CID 115426090) is 6-amino-5-(3-hydroxypropylsulfanyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(3-hydroxypropylsulfanyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(3-hydroxypropylsulfanyl)-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1SCCCO.
What is the InChIKey of 6-amino-5-(3-hydroxypropylsulfanyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is IRRSVBRRTILMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c11-6-4-8-7(12-10(14)15-8)5-9(6)16-3-1-2-13/h4-5,13H,1-3,11H2,(H,12,14).
What are the key properties of 6-amino-5-(3-hydroxypropylsulfanyl)-3H-1,3-benzoxazol-2-one?
6-amino-5-(3-hydroxypropylsulfanyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 240.28 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(3-hydroxypropylsulfanyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115426090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).