2-(3-methyl-1,4-dithian-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

C12H15NOS3 — CID 115388319

IUPAC2-(3-methyl-1,4-dithian-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCC1SCCSC1c1nc2c(s1)CCCC2=O
InChIInChI=1S/C12H15NOS3/c1-7-11(16-6-5-15-7)12-13-10-8(14)3-2-4-9(10)17-12/h7,11H,2-6H2,1H3
InChIKeyXSEQUYVINUWOBL-UHFFFAOYSA-N
MW285.46 g/mol
LogP3.57
Rot. Bonds1

About 2-(3-methyl-1,4-dithian-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

2-(3-methyl-1,4-dithian-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 115388319) has the molecular formula C12H15NOS3 and a molecular weight of 285.46 g/mol. Its IUPAC name is 2-(3-methyl-1,4-dithian-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-(3-methyl-1,4-dithian-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID115388319
Molecular FormulaC12H15NOS3
Molecular Weight285.46 g/mol
Exact Mass285.03
IUPAC Name2-(3-methyl-1,4-dithian-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCC1SCCSC1c1nc2c(s1)CCCC2=O
InChIInChI=1S/C12H15NOS3/c1-7-11(16-6-5-15-7)12-13-10-8(14)3-2-4-9(10)17-12/h7,11H,2-6H2,1H3
InChIKeyXSEQUYVINUWOBL-UHFFFAOYSA-N
XLogP3.57
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,4-dithian-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-(3-methyl-1,4-dithian-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 115388319) is 2-(3-methyl-1,4-dithian-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-(3-methyl-1,4-dithian-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-(3-methyl-1,4-dithian-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is CC1SCCSC1c1nc2c(s1)CCCC2=O.
What is the InChIKey of 2-(3-methyl-1,4-dithian-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is XSEQUYVINUWOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS3/c1-7-11(16-6-5-15-7)12-13-10-8(14)3-2-4-9(10)17-12/h7,11H,2-6H2,1H3.
What are the key properties of 2-(3-methyl-1,4-dithian-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-(3-methyl-1,4-dithian-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 285.46 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,4-dithian-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 115388319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).