3H-1,3-benzothiazole-2-thione;2-methyl-1-(2-methylpropoxy)propane

C15H23NOS2 — CID 138698492

IUPAC3H-1,3-benzothiazole-2-thione;2-methyl-1-(2-methylpropoxy)propane
SMILESCC(C)COCC(C)C.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C8H18O.C7H5NS2/c1-7(2)5-9-6-8(3)4;9-7-8-5-3-1-2-4-6(5)10-7/h7-8H,5-6H2,1-4H3;1-4H,(H,8,9)
InChIKeySKEFSXUOYYTRCC-UHFFFAOYSA-N
MW297.49 g/mol
LogP5.27
Rot. Bonds4

About 3H-1,3-benzothiazole-2-thione;2-methyl-1-(2-methylpropoxy)propane

3H-1,3-benzothiazole-2-thione;2-methyl-1-(2-methylpropoxy)propane (PubChem CID 138698492) has the molecular formula C15H23NOS2 and a molecular weight of 297.49 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;2-methyl-1-(2-methylpropoxy)propane.

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione;2-methyl-1-(2-methylpropoxy)propane
PubChem CID138698492
Molecular FormulaC15H23NOS2
Molecular Weight297.49 g/mol
Exact Mass297.12
IUPAC Name3H-1,3-benzothiazole-2-thione;2-methyl-1-(2-methylpropoxy)propane
SMILESCC(C)COCC(C)C.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C8H18O.C7H5NS2/c1-7(2)5-9-6-8(3)4;9-7-8-5-3-1-2-4-6(5)10-7/h7-8H,5-6H2,1-4H3;1-4H,(H,8,9)
InChIKeySKEFSXUOYYTRCC-UHFFFAOYSA-N
XLogP5.27
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Mercaptobenzothiazole
CID 697993
Zinc di(benzothiazol-2-yl) disulphide
CID 21930509
2(3H)-Benzothiazolethione, compd. with 2-aminoethanol (1:1)
CID 3037135
2(3h)-benzothiazolethione, zinc salt
CID 3000735
2(3H)-Benzothiazolethione, compd. with N-butyl-1-butanamine (1:1)
CID 3034709
2(3H)-Benzothiazolethione, compd. with N,N-diethylethanamine (1:1)
CID 3034710
2(3H)-Benzothiazolethione, compd. with N-ethylethanamine (1:1)
CID 3036970
2(3H)-Benzothiazolethione, compd. with cyclohexanamine (1:1)
CID 14299121
2(3H)-Benzothiazolethione, compd. with 2,6-dimethylmorpholine (1:1)
CID 6454576
6-Fluoro-2-mercaptobenzothiazole
CID 2737353
5-Fluoro-2-mercaptobenzothiazole
CID 2774531
1,3-Benzothiazole-2(3H)-thione--lead (1/1)
CID 20426763

Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazole-2-thione;2-methyl-1-(2-methylpropoxy)propane?
The IUPAC name of 3H-1,3-benzothiazole-2-thione;2-methyl-1-(2-methylpropoxy)propane (CID 138698492) is 3H-1,3-benzothiazole-2-thione;2-methyl-1-(2-methylpropoxy)propane.
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;2-methyl-1-(2-methylpropoxy)propane?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione;2-methyl-1-(2-methylpropoxy)propane is CC(C)COCC(C)C.S=c1[nH]c2ccccc2s1.
What is the InChIKey of 3H-1,3-benzothiazole-2-thione;2-methyl-1-(2-methylpropoxy)propane?
The InChIKey is SKEFSXUOYYTRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C7H5NS2/c1-7(2)5-9-6-8(3)4;9-7-8-5-3-1-2-4-6(5)10-7/h7-8H,5-6H2,1-4H3;1-4H,(H,8,9).
What are the key properties of 3H-1,3-benzothiazole-2-thione;2-methyl-1-(2-methylpropoxy)propane?
3H-1,3-benzothiazole-2-thione;2-methyl-1-(2-methylpropoxy)propane has a molecular weight of 297.49 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazole-2-thione;2-methyl-1-(2-methylpropoxy)propane is sourced from PubChem (CID 138698492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).