2-(cyclohexen-1-yl)-3-iodo-1-benzothiophene

C14H13IS — CID 101117890

IUPAC2-(cyclohexen-1-yl)-3-iodo-1-benzothiophene
SMILESIc1c(C2=CCCCC2)sc2ccccc12
InChIInChI=1S/C14H13IS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h4-6,8-9H,1-3,7H2
InChIKeyBSIKUHNXSHSEDU-UHFFFAOYSA-N
MW340.23 g/mol
LogP5.46
Rot. Bonds1

About 2-(cyclohexen-1-yl)-3-iodo-1-benzothiophene

2-(cyclohexen-1-yl)-3-iodo-1-benzothiophene (PubChem CID 101117890) has the molecular formula C14H13IS and a molecular weight of 340.23 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-3-iodo-1-benzothiophene.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-3-iodo-1-benzothiophene
PubChem CID101117890
Molecular FormulaC14H13IS
Molecular Weight340.23 g/mol
Exact Mass339.98
IUPAC Name2-(cyclohexen-1-yl)-3-iodo-1-benzothiophene
SMILESIc1c(C2=CCCCC2)sc2ccccc12
InChIInChI=1S/C14H13IS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h4-6,8-9H,1-3,7H2
InChIKeyBSIKUHNXSHSEDU-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.23
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-3-iodo-1-benzothiophene?
The IUPAC name of 2-(cyclohexen-1-yl)-3-iodo-1-benzothiophene (CID 101117890) is 2-(cyclohexen-1-yl)-3-iodo-1-benzothiophene.
What is the SMILES notation for 2-(cyclohexen-1-yl)-3-iodo-1-benzothiophene?
The canonical SMILES for 2-(cyclohexen-1-yl)-3-iodo-1-benzothiophene is Ic1c(C2=CCCCC2)sc2ccccc12.
What is the InChIKey of 2-(cyclohexen-1-yl)-3-iodo-1-benzothiophene?
The InChIKey is BSIKUHNXSHSEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h4-6,8-9H,1-3,7H2.
What are the key properties of 2-(cyclohexen-1-yl)-3-iodo-1-benzothiophene?
2-(cyclohexen-1-yl)-3-iodo-1-benzothiophene has a molecular weight of 340.23 g/mol, XLogP of 5.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-3-iodo-1-benzothiophene is sourced from PubChem (CID 101117890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).