ethane;2-methylsulfanyl-1,3-benzothiazole

C12H19NS2 — CID 143023766

IUPACethane;2-methylsulfanyl-1,3-benzothiazole
SMILESCC.CC.CSc1nc2ccccc2s1
InChIInChI=1S/C8H7NS2.2C2H6/c1-10-8-9-6-4-2-3-5-7(6)11-8;2*1-2/h2-5H,1H3;2*1-2H3
InChIKeyMCRKWJJGQGKZAD-UHFFFAOYSA-N
MW241.42 g/mol
LogP5.07
Rot. Bonds1

About ethane;2-methylsulfanyl-1,3-benzothiazole

ethane;2-methylsulfanyl-1,3-benzothiazole (PubChem CID 143023766) has the molecular formula C12H19NS2 and a molecular weight of 241.42 g/mol. Its IUPAC name is ethane;2-methylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Nameethane;2-methylsulfanyl-1,3-benzothiazole
PubChem CID143023766
Molecular FormulaC12H19NS2
Molecular Weight241.42 g/mol
Exact Mass241.10
IUPAC Nameethane;2-methylsulfanyl-1,3-benzothiazole
SMILESCC.CC.CSc1nc2ccccc2s1
InChIInChI=1S/C8H7NS2.2C2H6/c1-10-8-9-6-4-2-3-5-7(6)11-8;2*1-2/h2-5H,1H3;2*1-2H3
InChIKeyMCRKWJJGQGKZAD-UHFFFAOYSA-N
XLogP5.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500241.42
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole
CID 67304255
N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine
CID 88838043
2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 11837199
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
5-methyl-2-methylsulfanyl-1,3-benzothiazole
CID 10655478
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine
CID 21441515
2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole
CID 94044815
2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
CID 18349403
2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
CID 18349410
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylsulfanyl-1,3-benzothiazole?
The IUPAC name of ethane;2-methylsulfanyl-1,3-benzothiazole (CID 143023766) is ethane;2-methylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for ethane;2-methylsulfanyl-1,3-benzothiazole?
The canonical SMILES for ethane;2-methylsulfanyl-1,3-benzothiazole is CC.CC.CSc1nc2ccccc2s1.
What is the InChIKey of ethane;2-methylsulfanyl-1,3-benzothiazole?
The InChIKey is MCRKWJJGQGKZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS2.2C2H6/c1-10-8-9-6-4-2-3-5-7(6)11-8;2*1-2/h2-5H,1H3;2*1-2H3.
What are the key properties of ethane;2-methylsulfanyl-1,3-benzothiazole?
ethane;2-methylsulfanyl-1,3-benzothiazole has a molecular weight of 241.42 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 143023766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).