2-iodo-1,3-dimethyl-2,1-benzothiazole

C9H10INS — CID 134907917

IUPAC2-iodo-1,3-dimethyl-2,1-benzothiazole
SMILESCC1=S(I)N(C)c2ccccc21
InChIInChI=1S/C9H10INS/c1-7-8-5-3-4-6-9(8)11(2)12(7)10/h3-6H,1-2H3
InChIKeyBGZKZFQCNIIDHA-UHFFFAOYSA-N
MW291.16 g/mol
LogP3.21
Rot. Bonds

About 2-iodo-1,3-dimethyl-2,1-benzothiazole

2-iodo-1,3-dimethyl-2,1-benzothiazole (PubChem CID 134907917) has the molecular formula C9H10INS and a molecular weight of 291.16 g/mol. Its IUPAC name is 2-iodo-1,3-dimethyl-2,1-benzothiazole.

Molecular Properties

Compound Name2-iodo-1,3-dimethyl-2,1-benzothiazole
PubChem CID134907917
Molecular FormulaC9H10INS
Molecular Weight291.16 g/mol
Exact Mass290.96
IUPAC Name2-iodo-1,3-dimethyl-2,1-benzothiazole
SMILESCC1=S(I)N(C)c2ccccc21
InChIInChI=1S/C9H10INS/c1-7-8-5-3-4-6-9(8)11(2)12(7)10/h3-6H,1-2H3
InChIKeyBGZKZFQCNIIDHA-UHFFFAOYSA-N
XLogP3.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 161478408
27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene
CID 166589226
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14-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-2-methylphenyl]-3-methylphenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 22960229
5-methylphenazin-10-ide
CID 100992210
aniline;1,2,2,4-tetramethylquinoline
CID 174979716
2,2,4-trimethyl-1-[2-(2,2,4-trimethylquinolin-1-yl)ethyl]quinoline
CID 21265392
2-methylimidazo[1,2-a]indol-4-one
CID 174737851
ethane;(11Z)-5-methyl-6H-benzo[c][1]benzazocine-11,12-diamine
CID 155741393
1-methyl-3H-2,1-benzothiazole 2-oxide
CID 142822965

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1,3-dimethyl-2,1-benzothiazole?
The IUPAC name of 2-iodo-1,3-dimethyl-2,1-benzothiazole (CID 134907917) is 2-iodo-1,3-dimethyl-2,1-benzothiazole.
What is the SMILES notation for 2-iodo-1,3-dimethyl-2,1-benzothiazole?
The canonical SMILES for 2-iodo-1,3-dimethyl-2,1-benzothiazole is CC1=S(I)N(C)c2ccccc21.
What is the InChIKey of 2-iodo-1,3-dimethyl-2,1-benzothiazole?
The InChIKey is BGZKZFQCNIIDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INS/c1-7-8-5-3-4-6-9(8)11(2)12(7)10/h3-6H,1-2H3.
What are the key properties of 2-iodo-1,3-dimethyl-2,1-benzothiazole?
2-iodo-1,3-dimethyl-2,1-benzothiazole has a molecular weight of 291.16 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1,3-dimethyl-2,1-benzothiazole is sourced from PubChem (CID 134907917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).