3-propyl-6-sulfanyl-1,3-benzoxazol-2-one

C10H11NO2S — CID 62299003

IUPAC3-propyl-6-sulfanyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(S)ccc21
InChIInChI=1S/C10H11NO2S/c1-2-5-11-8-4-3-7(14)6-9(8)13-10(11)12/h3-4,6,14H,2,5H2,1H3
InChIKeyBLQMGNINBNGZCM-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.29
Rot. Bonds2

About 3-propyl-6-sulfanyl-1,3-benzoxazol-2-one

3-propyl-6-sulfanyl-1,3-benzoxazol-2-one (PubChem CID 62299003) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 3-propyl-6-sulfanyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-propyl-6-sulfanyl-1,3-benzoxazol-2-one
PubChem CID62299003
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name3-propyl-6-sulfanyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(S)ccc21
InChIInChI=1S/C10H11NO2S/c1-2-5-11-8-4-3-7(14)6-9(8)13-10(11)12/h3-4,6,14H,2,5H2,1H3
InChIKeyBLQMGNINBNGZCM-UHFFFAOYSA-N
XLogP2.29
TPSA35.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one
CID 62299879
6-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787233
6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300248
6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300066
6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one
CID 82758221
6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 63444227
6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 62298658
5-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787557
6-bromo-3-butyl-1,3-benzoxazol-2-one
CID 3121349
6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299172
1-(4-methylphenyl)-3-(2-oxo-3-propyl-1,3-benzoxazol-6-yl)urea
CID 50744018
6-[3,3-dimethyl-1-(methylamino)butyl]-3-propyl-1,3-benzoxazol-2-one
CID 62299894

Frequently Asked Questions

What is the IUPAC name of 3-propyl-6-sulfanyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-propyl-6-sulfanyl-1,3-benzoxazol-2-one (CID 62299003) is 3-propyl-6-sulfanyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-propyl-6-sulfanyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-propyl-6-sulfanyl-1,3-benzoxazol-2-one is CCCn1c(=O)oc2cc(S)ccc21.
What is the InChIKey of 3-propyl-6-sulfanyl-1,3-benzoxazol-2-one?
The InChIKey is BLQMGNINBNGZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-2-5-11-8-4-3-7(14)6-9(8)13-10(11)12/h3-4,6,14H,2,5H2,1H3.
What are the key properties of 3-propyl-6-sulfanyl-1,3-benzoxazol-2-one?
3-propyl-6-sulfanyl-1,3-benzoxazol-2-one has a molecular weight of 209.27 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-6-sulfanyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62299003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).