2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole

C17H21NS2 — CID 71325442

IUPAC2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole
SMILESCC=C(C)CC(C=C(C)C)Sc1nc2ccccc2s1
InChIInChI=1S/C17H21NS2/c1-5-13(4)11-14(10-12(2)3)19-17-18-15-8-6-7-9-16(15)20-17/h5-10,14H,11H2,1-4H3
InChIKeyZQHKFBGBHVWOSI-UHFFFAOYSA-N
MW303.50 g/mol
LogP6.08
Rot. Bonds5

About 2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole

2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole (PubChem CID 71325442) has the molecular formula C17H21NS2 and a molecular weight of 303.50 g/mol. Its IUPAC name is 2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole
PubChem CID71325442
Molecular FormulaC17H21NS2
Molecular Weight303.50 g/mol
Exact Mass303.11
IUPAC Name2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole
SMILESCC=C(C)CC(C=C(C)C)Sc1nc2ccccc2s1
InChIInChI=1S/C17H21NS2/c1-5-13(4)11-14(10-12(2)3)19-17-18-15-8-6-7-9-16(15)20-17/h5-10,14H,11H2,1-4H3
InChIKeyZQHKFBGBHVWOSI-UHFFFAOYSA-N
XLogP6.08
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.50
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole with MolForge

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Launch Full Analysis

Related Compounds

2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole
CID 137470114
2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole
CID 13131245
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
3-(1,3-benzothiazol-2-ylsulfanyl)pentanimidamide
CID 43368991
2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole
CID 122379582
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 62578110
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172
2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide
CID 70410957
2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenylethanamine
CID 55017038
2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole
CID 94044815

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole (CID 71325442) is 2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole is CC=C(C)CC(C=C(C)C)Sc1nc2ccccc2s1.
What is the InChIKey of 2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole?
The InChIKey is ZQHKFBGBHVWOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS2/c1-5-13(4)11-14(10-12(2)3)19-17-18-15-8-6-7-9-16(15)20-17/h5-10,14H,11H2,1-4H3.
What are the key properties of 2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole?
2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole has a molecular weight of 303.50 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 71325442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).