2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole

C11H13NOS3 — CID 847090

IUPAC2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole
SMILESCCS(=O)CCSc1nc2ccccc2s1
InChIInChI=1S/C11H13NOS3/c1-2-16(13)8-7-14-11-12-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3
InChIKeyDKLSMZXWXJFQGO-UHFFFAOYSA-N
MW271.43 g/mol
LogP3.16
Rot. Bonds5

About 2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole

2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole (PubChem CID 847090) has the molecular formula C11H13NOS3 and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole
PubChem CID847090
Molecular FormulaC11H13NOS3
Molecular Weight271.43 g/mol
Exact Mass271.02
IUPAC Name2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole
SMILESCCS(=O)CCSc1nc2ccccc2s1
InChIInChI=1S/C11H13NOS3/c1-2-16(13)8-7-14-11-12-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3
InChIKeyDKLSMZXWXJFQGO-UHFFFAOYSA-N
XLogP3.16
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989
2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
CID 3789139
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile
CID 106805091
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate
CID 59245507
2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
CID 17390776
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole (CID 847090) is 2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole is CCS(=O)CCSc1nc2ccccc2s1.
What is the InChIKey of 2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole?
The InChIKey is DKLSMZXWXJFQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS3/c1-2-16(13)8-7-14-11-12-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3.
What are the key properties of 2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole?
2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole has a molecular weight of 271.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 847090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).