4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonyl]morpholine

C12H14N2O3S3 — CID 2226223

IUPAC4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonyl]morpholine
SMILESCSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2s1
InChIInChI=1S/C12H14N2O3S3/c1-18-12-13-10-8-9(2-3-11(10)19-12)20(15,16)14-4-6-17-7-5-14/h2-3,8H,4-7H2,1H3
InChIKeyMXIITMJIELJMGU-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.04
Rot. Bonds3

About 4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonyl]morpholine

4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonyl]morpholine (PubChem CID 2226223) has the molecular formula C12H14N2O3S3 and a molecular weight of 330.46 g/mol. Its IUPAC name is 4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonyl]morpholine.

Molecular Properties

Compound Name4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonyl]morpholine
PubChem CID2226223
Molecular FormulaC12H14N2O3S3
Molecular Weight330.46 g/mol
Exact Mass330.02
IUPAC Name4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonyl]morpholine
SMILESCSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2s1
InChIInChI=1S/C12H14N2O3S3/c1-18-12-13-10-8-9(2-3-11(10)19-12)20(15,16)14-4-6-17-7-5-14/h2-3,8H,4-7H2,1H3
InChIKeyMXIITMJIELJMGU-UHFFFAOYSA-N
XLogP2.04
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonyl]morpholine?
The IUPAC name of 4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonyl]morpholine (CID 2226223) is 4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonyl]morpholine.
What is the SMILES notation for 4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonyl]morpholine?
The canonical SMILES for 4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonyl]morpholine is CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2s1.
What is the InChIKey of 4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonyl]morpholine?
The InChIKey is MXIITMJIELJMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S3/c1-18-12-13-10-8-9(2-3-11(10)19-12)20(15,16)14-4-6-17-7-5-14/h2-3,8H,4-7H2,1H3.
What are the key properties of 4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonyl]morpholine?
4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonyl]morpholine has a molecular weight of 330.46 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonyl]morpholine is sourced from PubChem (CID 2226223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).