6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one

C13H15NOS2 — CID 43793990

IUPAC6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
SMILESCC(=O)CCCCSc1nc2ccccc2s1
InChIInChI=1S/C13H15NOS2/c1-10(15)6-4-5-9-16-13-14-11-7-2-3-8-12(11)17-13/h2-3,7-8H,4-6,9H2,1H3
InChIKeySOTMIOJSPNGPIY-UHFFFAOYSA-N
MW265.40 g/mol
LogP4.15
Rot. Bonds6

About 6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one

6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one (PubChem CID 43793990) has the molecular formula C13H15NOS2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
PubChem CID43793990
Molecular FormulaC13H15NOS2
Molecular Weight265.40 g/mol
Exact Mass265.06
IUPAC Name6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
SMILESCC(=O)CCCCSc1nc2ccccc2s1
InChIInChI=1S/C13H15NOS2/c1-10(15)6-4-5-9-16-13-14-11-7-2-3-8-12(11)17-13/h2-3,7-8H,4-6,9H2,1H3
InChIKeySOTMIOJSPNGPIY-UHFFFAOYSA-N
XLogP4.15
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide
CID 22633593
benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate
CID 156786686
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702
5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 160953355
1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol
CID 64812798
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide
CID 9113227
N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
CID 2102629

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one?
The IUPAC name of 6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one (CID 43793990) is 6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one.
What is the SMILES notation for 6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one?
The canonical SMILES for 6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one is CC(=O)CCCCSc1nc2ccccc2s1.
What is the InChIKey of 6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one?
The InChIKey is SOTMIOJSPNGPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS2/c1-10(15)6-4-5-9-16-13-14-11-7-2-3-8-12(11)17-13/h2-3,7-8H,4-6,9H2,1H3.
What are the key properties of 6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one?
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one has a molecular weight of 265.40 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one is sourced from PubChem (CID 43793990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).