1-(5-iodothiophen-3-yl)-2-methylpentan-1-one

C10H13IOS — CID 107891258

IUPAC1-(5-iodothiophen-3-yl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)c1csc(I)c1
InChIInChI=1S/C10H13IOS/c1-3-4-7(2)10(12)8-5-9(11)13-6-8/h5-7H,3-4H2,1-2H3
InChIKeyMJRLEFITFFKDTN-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.97
Rot. Bonds4

About 1-(5-iodothiophen-3-yl)-2-methylpentan-1-one

1-(5-iodothiophen-3-yl)-2-methylpentan-1-one (PubChem CID 107891258) has the molecular formula C10H13IOS and a molecular weight of 308.18 g/mol. Its IUPAC name is 1-(5-iodothiophen-3-yl)-2-methylpentan-1-one.

Molecular Properties

Compound Name1-(5-iodothiophen-3-yl)-2-methylpentan-1-one
PubChem CID107891258
Molecular FormulaC10H13IOS
Molecular Weight308.18 g/mol
Exact Mass307.97
IUPAC Name1-(5-iodothiophen-3-yl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)c1csc(I)c1
InChIInChI=1S/C10H13IOS/c1-3-4-7(2)10(12)8-5-9(11)13-6-8/h5-7H,3-4H2,1-2H3
InChIKeyMJRLEFITFFKDTN-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.97
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 1-(5-iodothiophen-3-yl)-2-methylpentan-1-one?
The IUPAC name of 1-(5-iodothiophen-3-yl)-2-methylpentan-1-one (CID 107891258) is 1-(5-iodothiophen-3-yl)-2-methylpentan-1-one.
What is the SMILES notation for 1-(5-iodothiophen-3-yl)-2-methylpentan-1-one?
The canonical SMILES for 1-(5-iodothiophen-3-yl)-2-methylpentan-1-one is CCCC(C)C(=O)c1csc(I)c1.
What is the InChIKey of 1-(5-iodothiophen-3-yl)-2-methylpentan-1-one?
The InChIKey is MJRLEFITFFKDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IOS/c1-3-4-7(2)10(12)8-5-9(11)13-6-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(5-iodothiophen-3-yl)-2-methylpentan-1-one?
1-(5-iodothiophen-3-yl)-2-methylpentan-1-one has a molecular weight of 308.18 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodothiophen-3-yl)-2-methylpentan-1-one is sourced from PubChem (CID 107891258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).