6-(2-chloroethylsulfinyl)-3H-1,3-benzoxazol-2-one

C9H8ClNO3S — CID 54406664

IUPAC6-(2-chloroethylsulfinyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)CCCl)cc2o1
InChIInChI=1S/C9H8ClNO3S/c10-3-4-15(13)6-1-2-7-8(5-6)14-9(12)11-7/h1-2,5H,3-4H2,(H,11,12)
InChIKeyVREAWHXFCQZELL-UHFFFAOYSA-N
MW245.69 g/mol
LogP1.47
Rot. Bonds3

About 6-(2-chloroethylsulfinyl)-3H-1,3-benzoxazol-2-one

6-(2-chloroethylsulfinyl)-3H-1,3-benzoxazol-2-one (PubChem CID 54406664) has the molecular formula C9H8ClNO3S and a molecular weight of 245.69 g/mol. Its IUPAC name is 6-(2-chloroethylsulfinyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(2-chloroethylsulfinyl)-3H-1,3-benzoxazol-2-one
PubChem CID54406664
Molecular FormulaC9H8ClNO3S
Molecular Weight245.69 g/mol
Exact Mass244.99
IUPAC Name6-(2-chloroethylsulfinyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)CCCl)cc2o1
InChIInChI=1S/C9H8ClNO3S/c10-3-4-15(13)6-1-2-7-8(5-6)14-9(12)11-7/h1-2,5H,3-4H2,(H,11,12)
InChIKeyVREAWHXFCQZELL-UHFFFAOYSA-N
XLogP1.47
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
CID 11790876
(4-chlorophenyl)methyl 4-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfinyl]ethyl]piperazine-1-carboxylate
CID 59474087
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one
CID 170499340
3-chloro-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 11543243
5-chloro-6-[(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 169443599
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 61086442
6-amino-3H-1,3-benzoxazol-2-one;chloroform
CID 161389670
6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 116952665
6-methylsulfanyl-3H-1,3-benzoxazol-2-one
CID 130992219
6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one
CID 115227664

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethylsulfinyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(2-chloroethylsulfinyl)-3H-1,3-benzoxazol-2-one (CID 54406664) is 6-(2-chloroethylsulfinyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(2-chloroethylsulfinyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(2-chloroethylsulfinyl)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(S(=O)CCCl)cc2o1.
What is the InChIKey of 6-(2-chloroethylsulfinyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is VREAWHXFCQZELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3S/c10-3-4-15(13)6-1-2-7-8(5-6)14-9(12)11-7/h1-2,5H,3-4H2,(H,11,12).
What are the key properties of 6-(2-chloroethylsulfinyl)-3H-1,3-benzoxazol-2-one?
6-(2-chloroethylsulfinyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 245.69 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethylsulfinyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 54406664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).