4-sulfanyl-3H-1,3-benzoxazol-2-one

C7H5NO2S — CID 89427978

IUPAC4-sulfanyl-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2c(S)cccc2o1
InChIInChI=1S/C7H5NO2S/c9-7-8-6-4(10-7)2-1-3-5(6)11/h1-3,11H,(H,8,9)
InChIKeyACGFIERCMYVBDI-UHFFFAOYSA-N
MW167.19 g/mol
LogP1.41
Rot. Bonds

About 4-sulfanyl-3H-1,3-benzoxazol-2-one

4-sulfanyl-3H-1,3-benzoxazol-2-one (PubChem CID 89427978) has the molecular formula C7H5NO2S and a molecular weight of 167.19 g/mol. Its IUPAC name is 4-sulfanyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-sulfanyl-3H-1,3-benzoxazol-2-one
PubChem CID89427978
Molecular FormulaC7H5NO2S
Molecular Weight167.19 g/mol
Exact Mass167.00
IUPAC Name4-sulfanyl-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2c(S)cccc2o1
InChIInChI=1S/C7H5NO2S/c9-7-8-6-4(10-7)2-1-3-5(6)11/h1-3,11H,(H,8,9)
InChIKeyACGFIERCMYVBDI-UHFFFAOYSA-N
XLogP1.41
TPSA46.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-1-hydroxyethyl)-3H-1,3-benzoxazol-2-one
CID 117284329
4-(2-hydroxypropyl)-3H-1,3-benzoxazol-2-one
CID 117283463
4-(2-hydroxyethyl)-3H-1,3-benzoxazol-2-one
CID 117277918
4-[(hydroxyamino)methyl]-3H-1,3-benzoxazol-2-one
CID 117278228
4-(3-hydroxypropyl)-3H-1,3-benzoxazol-2-one
CID 19086896
4-(1-hydroxycyclopropyl)-3H-1,3-benzoxazol-2-one
CID 117282170
molecular hydrogen;4-propyl-3H-1,3-benzoxazol-2-one
CID 145188279
(E)-3-(2-oxo-3H-1,3-benzoxazol-4-yl)prop-2-enoic acid
CID 134613261
4-[1-(aminomethyl)cyclopropyl]-3H-1,3-benzoxazol-2-one
CID 117292427
9-amino-1H-benzo[e][1,3]benzoxazol-2-one
CID 57163944
4-fluoro-5-methyl-3H-1,3-benzoxazol-2-one
CID 15675947
4-(5-chloropyrimidin-2-yl)oxy-3H-1,3-benzoxazol-2-one
CID 163275935

Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 4-sulfanyl-3H-1,3-benzoxazol-2-one (CID 89427978) is 4-sulfanyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-sulfanyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 4-sulfanyl-3H-1,3-benzoxazol-2-one is O=c1[nH]c2c(S)cccc2o1.
What is the InChIKey of 4-sulfanyl-3H-1,3-benzoxazol-2-one?
The InChIKey is ACGFIERCMYVBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2S/c9-7-8-6-4(10-7)2-1-3-5(6)11/h1-3,11H,(H,8,9).
What are the key properties of 4-sulfanyl-3H-1,3-benzoxazol-2-one?
4-sulfanyl-3H-1,3-benzoxazol-2-one has a molecular weight of 167.19 g/mol, XLogP of 1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 89427978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).