1-(5-chlorothiophen-2-yl)-2-(4-methylpentoxy)propan-1-one

C13H19ClO2S — CID 43800457

IUPAC1-(5-chlorothiophen-2-yl)-2-(4-methylpentoxy)propan-1-one
SMILESCC(C)CCCOC(C)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H19ClO2S/c1-9(2)5-4-8-16-10(3)13(15)11-6-7-12(14)17-11/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyPNQKRKHQDPEZDG-UHFFFAOYSA-N
MW274.81 g/mol
LogP4.43
Rot. Bonds7

About 1-(5-chlorothiophen-2-yl)-2-(4-methylpentoxy)propan-1-one

1-(5-chlorothiophen-2-yl)-2-(4-methylpentoxy)propan-1-one (PubChem CID 43800457) has the molecular formula C13H19ClO2S and a molecular weight of 274.81 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(4-methylpentoxy)propan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(4-methylpentoxy)propan-1-one
PubChem CID43800457
Molecular FormulaC13H19ClO2S
Molecular Weight274.81 g/mol
Exact Mass274.08
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(4-methylpentoxy)propan-1-one
SMILESCC(C)CCCOC(C)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H19ClO2S/c1-9(2)5-4-8-16-10(3)13(15)11-6-7-12(14)17-11/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyPNQKRKHQDPEZDG-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.81
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(4-methylpentoxy)propan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(4-methylpentoxy)propan-1-one (CID 43800457) is 1-(5-chlorothiophen-2-yl)-2-(4-methylpentoxy)propan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(4-methylpentoxy)propan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(4-methylpentoxy)propan-1-one is CC(C)CCCOC(C)C(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(4-methylpentoxy)propan-1-one?
The InChIKey is PNQKRKHQDPEZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2S/c1-9(2)5-4-8-16-10(3)13(15)11-6-7-12(14)17-11/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(4-methylpentoxy)propan-1-one?
1-(5-chlorothiophen-2-yl)-2-(4-methylpentoxy)propan-1-one has a molecular weight of 274.81 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-(4-methylpentoxy)propan-1-one is sourced from PubChem (CID 43800457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).