(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methanone

C13H17IOS — CID 114975513

IUPAC(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methanone
SMILESCC1CCC(C(=O)c2csc(I)c2)CC1C
InChIInChI=1S/C13H17IOS/c1-8-3-4-10(5-9(8)2)13(15)11-6-12(14)16-7-11/h6-10H,3-5H2,1-2H3
InChIKeyDHYGGEVZMRXVDO-UHFFFAOYSA-N
MW348.25 g/mol
LogP4.61
Rot. Bonds2

About (3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methanone

(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methanone (PubChem CID 114975513) has the molecular formula C13H17IOS and a molecular weight of 348.25 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methanone
PubChem CID114975513
Molecular FormulaC13H17IOS
Molecular Weight348.25 g/mol
Exact Mass348.00
IUPAC Name(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methanone
SMILESCC1CCC(C(=O)c2csc(I)c2)CC1C
InChIInChI=1S/C13H17IOS/c1-8-3-4-10(5-9(8)2)13(15)11-6-12(14)16-7-11/h6-10H,3-5H2,1-2H3
InChIKeyDHYGGEVZMRXVDO-UHFFFAOYSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 54.61
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 (3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methanone?
The IUPAC name of (3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methanone (CID 114975513) is (3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methanone.
What is the SMILES notation for (3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methanone?
The canonical SMILES for (3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methanone is CC1CCC(C(=O)c2csc(I)c2)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methanone?
The InChIKey is DHYGGEVZMRXVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IOS/c1-8-3-4-10(5-9(8)2)13(15)11-6-12(14)16-7-11/h6-10H,3-5H2,1-2H3.
What are the key properties of (3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methanone?
(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methanone has a molecular weight of 348.25 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methanone is sourced from PubChem (CID 114975513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).