2-(tert-butylsulfanylmethyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

C12H17NOS2 — CID 65132694

IUPAC2-(tert-butylsulfanylmethyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCC(C)(C)SCc1nc2c(s1)CCCC2=O
InChIInChI=1S/C12H17NOS2/c1-12(2,3)15-7-10-13-11-8(14)5-4-6-9(11)16-10/h4-7H2,1-3H3
InChIKeyOWNBLEVMHCIEEK-UHFFFAOYSA-N
MW255.41 g/mol
LogP3.69
Rot. Bonds2

About 2-(tert-butylsulfanylmethyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

2-(tert-butylsulfanylmethyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 65132694) has the molecular formula C12H17NOS2 and a molecular weight of 255.41 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID65132694
Molecular FormulaC12H17NOS2
Molecular Weight255.41 g/mol
Exact Mass255.08
IUPAC Name2-(tert-butylsulfanylmethyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCC(C)(C)SCc1nc2c(s1)CCCC2=O
InChIInChI=1S/C12H17NOS2/c1-12(2,3)15-7-10-13-11-8(14)5-4-6-9(11)16-10/h4-7H2,1-3H3
InChIKeyOWNBLEVMHCIEEK-UHFFFAOYSA-N
XLogP3.69
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 65132694) is 2-(tert-butylsulfanylmethyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is CC(C)(C)SCc1nc2c(s1)CCCC2=O.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is OWNBLEVMHCIEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS2/c1-12(2,3)15-7-10-13-11-8(14)5-4-6-9(11)16-10/h4-7H2,1-3H3.
What are the key properties of 2-(tert-butylsulfanylmethyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-(tert-butylsulfanylmethyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 255.41 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 65132694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).