iodoethane;2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole

C10H16INS — CID 157143582

IUPACiodoethane;2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole
SMILESCC1NC2CC=CC=C2S1.CCI
InChIInChI=1S/C8H11NS.C2H5I/c1-6-9-7-4-2-3-5-8(7)10-6;1-2-3/h2-3,5-7,9H,4H2,1H3;2H2,1H3
InChIKeyAKLNITWRDKZTBQ-UHFFFAOYSA-N
MW309.22 g/mol
LogP3.32
Rot. Bonds

About iodoethane;2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole

iodoethane;2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole (PubChem CID 157143582) has the molecular formula C10H16INS and a molecular weight of 309.22 g/mol. Its IUPAC name is iodoethane;2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Nameiodoethane;2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole
PubChem CID157143582
Molecular FormulaC10H16INS
Molecular Weight309.22 g/mol
Exact Mass309.00
IUPAC Nameiodoethane;2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole
SMILESCC1NC2CC=CC=C2S1.CCI
InChIInChI=1S/C8H11NS.C2H5I/c1-6-9-7-4-2-3-5-8(7)10-6;1-2-3/h2-3,5-7,9H,4H2,1H3;2H2,1H3
InChIKeyAKLNITWRDKZTBQ-UHFFFAOYSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-6-methylcyclohexa-1,3-diene
CID 91435039
3-propyl-7,7a-dihydro-1H-indole
CID 149259852
6-methyl-1-propylcyclohexa-1,3-diene
CID 123906774
2,3,3a,4-tetrahydro-1H-benzimidazole-2-thiol
CID 87279684
1-cyclopenta-2,4-dien-1-yl-2,2-diethyl-1,3,3a,4-tetrahydroindene
CID 140970912
(6R)-1-butan-2-yl-6-methylcyclohexa-1,3-diene
CID 142008819
chloro-(6-methylcyclohexa-1,3-dien-1-yl)mercury
CID 15826882
(8R)-8-methyl-7-oxabicyclo[4.2.0]octa-1,3-diene
CID 89411945
2-ethylcyclohexa-2,4-dien-1-amine
CID 123185856
2-(iodomethyl)cyclohexa-2,4-dien-1-ol
CID 89322275
6-ethylcyclohexa-1,3-dien-1-ol
CID 143062625
1H-pyrrole;2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene
CID 175149568

Frequently Asked Questions

What is the IUPAC name of iodoethane;2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole?
The IUPAC name of iodoethane;2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole (CID 157143582) is iodoethane;2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for iodoethane;2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole?
The canonical SMILES for iodoethane;2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole is CC1NC2CC=CC=C2S1.CCI.
What is the InChIKey of iodoethane;2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole?
The InChIKey is AKLNITWRDKZTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS.C2H5I/c1-6-9-7-4-2-3-5-8(7)10-6;1-2-3/h2-3,5-7,9H,4H2,1H3;2H2,1H3.
What are the key properties of iodoethane;2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole?
iodoethane;2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole has a molecular weight of 309.22 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iodoethane;2-methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 157143582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).