2-iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene

C9H17IS — CID 13032528

IUPAC2-iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
SMILESCS1(I)CC2CCCCC2C1
InChIInChI=1S/C9H17IS/c1-11(10)6-8-4-2-3-5-9(8)7-11/h8-9H,2-7H2,1H3
InChIKeyWRCNGNBPBHZOEA-UHFFFAOYSA-N
MW284.21 g/mol
LogP3.59
Rot. Bonds

About 2-iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene

2-iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene (PubChem CID 13032528) has the molecular formula C9H17IS and a molecular weight of 284.21 g/mol. Its IUPAC name is 2-iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene.

Molecular Properties

Compound Name2-iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
PubChem CID13032528
Molecular FormulaC9H17IS
Molecular Weight284.21 g/mol
Exact Mass284.01
IUPAC Name2-iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
SMILESCS1(I)CC2CCCCC2C1
InChIInChI=1S/C9H17IS/c1-11(10)6-8-4-2-3-5-9(8)7-11/h8-9H,2-7H2,1H3
InChIKeyWRCNGNBPBHZOEA-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3,3a,4,5,6,7,7a-Octahydro-2-benzothiophene
CID 565574
Benzo[b]thiophene, octahydro-2-methyl (2alpha, 3abeta, 7abeta)-
CID 535099
2-Methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium
CID 5256278
Benzo[c]thiophene, octahydro-, cis-
CID 12602744
2-Methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium iodide
CID 176443603
7-Methyl-trans-8-thiabicyclo[4.3.0]nonane
CID 573235
2-Propyloctahydro-1-benzothiophene
CID 587940
8-n-Hexyl-cis-7-thiabicyclo[4.3.0]nonane
CID 588058
Benzo[c]thiophene, octahydro-, trans-
CID 91700602
2,3-Dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 12575101
(7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
CID 12602746
2-Ethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 13225231

Frequently Asked Questions

What is the IUPAC name of 2-iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The IUPAC name of 2-iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene (CID 13032528) is 2-iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene.
What is the SMILES notation for 2-iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The canonical SMILES for 2-iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene is CS1(I)CC2CCCCC2C1.
What is the InChIKey of 2-iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The InChIKey is WRCNGNBPBHZOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IS/c1-11(10)6-8-4-2-3-5-9(8)7-11/h8-9H,2-7H2,1H3.
What are the key properties of 2-iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
2-iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene has a molecular weight of 284.21 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene is sourced from PubChem (CID 13032528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).