(5-chloro-2-sulfanylidene-3H-1,3-benzoxazol-7-yl) acetate

C9H6ClNO3S — CID 141024660

IUPAC(5-chloro-2-sulfanylidene-3H-1,3-benzoxazol-7-yl) acetate
SMILESCC(=O)Oc1cc(Cl)cc2[nH]c(=S)oc12
InChIInChI=1S/C9H6ClNO3S/c1-4(12)13-7-3-5(10)2-6-8(7)14-9(15)11-6/h2-3H,1H3,(H,11,15)
InChIKeyGSMGIBLDINELJQ-UHFFFAOYSA-N
MW243.67 g/mol
LogP3.07
Rot. Bonds1

About (5-chloro-2-sulfanylidene-3H-1,3-benzoxazol-7-yl) acetate

(5-chloro-2-sulfanylidene-3H-1,3-benzoxazol-7-yl) acetate (PubChem CID 141024660) has the molecular formula C9H6ClNO3S and a molecular weight of 243.67 g/mol. Its IUPAC name is (5-chloro-2-sulfanylidene-3H-1,3-benzoxazol-7-yl) acetate.

Molecular Properties

Compound Name(5-chloro-2-sulfanylidene-3H-1,3-benzoxazol-7-yl) acetate
PubChem CID141024660
Molecular FormulaC9H6ClNO3S
Molecular Weight243.67 g/mol
Exact Mass242.98
IUPAC Name(5-chloro-2-sulfanylidene-3H-1,3-benzoxazol-7-yl) acetate
SMILESCC(=O)Oc1cc(Cl)cc2[nH]c(=S)oc12
InChIInChI=1S/C9H6ClNO3S/c1-4(12)13-7-3-5(10)2-6-8(7)14-9(15)11-6/h2-3H,1H3,(H,11,15)
InChIKeyGSMGIBLDINELJQ-UHFFFAOYSA-N
XLogP3.07
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.67
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-sulfanylidene-3H-1,3-benzoxazol-7-yl) acetate?
The IUPAC name of (5-chloro-2-sulfanylidene-3H-1,3-benzoxazol-7-yl) acetate (CID 141024660) is (5-chloro-2-sulfanylidene-3H-1,3-benzoxazol-7-yl) acetate.
What is the SMILES notation for (5-chloro-2-sulfanylidene-3H-1,3-benzoxazol-7-yl) acetate?
The canonical SMILES for (5-chloro-2-sulfanylidene-3H-1,3-benzoxazol-7-yl) acetate is CC(=O)Oc1cc(Cl)cc2[nH]c(=S)oc12.
What is the InChIKey of (5-chloro-2-sulfanylidene-3H-1,3-benzoxazol-7-yl) acetate?
The InChIKey is GSMGIBLDINELJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3S/c1-4(12)13-7-3-5(10)2-6-8(7)14-9(15)11-6/h2-3H,1H3,(H,11,15).
What are the key properties of (5-chloro-2-sulfanylidene-3H-1,3-benzoxazol-7-yl) acetate?
(5-chloro-2-sulfanylidene-3H-1,3-benzoxazol-7-yl) acetate has a molecular weight of 243.67 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-sulfanylidene-3H-1,3-benzoxazol-7-yl) acetate is sourced from PubChem (CID 141024660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).