(2-ethylcyclohexyl)-(5-iodothiophen-3-yl)methanone

C13H17IOS — CID 114973805

IUPAC(2-ethylcyclohexyl)-(5-iodothiophen-3-yl)methanone
SMILESCCC1CCCCC1C(=O)c1csc(I)c1
InChIInChI=1S/C13H17IOS/c1-2-9-5-3-4-6-11(9)13(15)10-7-12(14)16-8-10/h7-9,11H,2-6H2,1H3
InChIKeyJZNDNWFSKWAJFM-UHFFFAOYSA-N
MW348.25 g/mol
LogP4.75
Rot. Bonds3

About (2-ethylcyclohexyl)-(5-iodothiophen-3-yl)methanone

(2-ethylcyclohexyl)-(5-iodothiophen-3-yl)methanone (PubChem CID 114973805) has the molecular formula C13H17IOS and a molecular weight of 348.25 g/mol. Its IUPAC name is (2-ethylcyclohexyl)-(5-iodothiophen-3-yl)methanone.

Molecular Properties

Compound Name(2-ethylcyclohexyl)-(5-iodothiophen-3-yl)methanone
PubChem CID114973805
Molecular FormulaC13H17IOS
Molecular Weight348.25 g/mol
Exact Mass348.00
IUPAC Name(2-ethylcyclohexyl)-(5-iodothiophen-3-yl)methanone
SMILESCCC1CCCCC1C(=O)c1csc(I)c1
InChIInChI=1S/C13H17IOS/c1-2-9-5-3-4-6-11(9)13(15)10-7-12(14)16-8-10/h7-9,11H,2-6H2,1H3
InChIKeyJZNDNWFSKWAJFM-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethylcyclohexyl)-(5-iodothiophen-3-yl)methanone?
The IUPAC name of (2-ethylcyclohexyl)-(5-iodothiophen-3-yl)methanone (CID 114973805) is (2-ethylcyclohexyl)-(5-iodothiophen-3-yl)methanone.
What is the SMILES notation for (2-ethylcyclohexyl)-(5-iodothiophen-3-yl)methanone?
The canonical SMILES for (2-ethylcyclohexyl)-(5-iodothiophen-3-yl)methanone is CCC1CCCCC1C(=O)c1csc(I)c1.
What is the InChIKey of (2-ethylcyclohexyl)-(5-iodothiophen-3-yl)methanone?
The InChIKey is JZNDNWFSKWAJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IOS/c1-2-9-5-3-4-6-11(9)13(15)10-7-12(14)16-8-10/h7-9,11H,2-6H2,1H3.
What are the key properties of (2-ethylcyclohexyl)-(5-iodothiophen-3-yl)methanone?
(2-ethylcyclohexyl)-(5-iodothiophen-3-yl)methanone has a molecular weight of 348.25 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohexyl)-(5-iodothiophen-3-yl)methanone is sourced from PubChem (CID 114973805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).