3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one

C11H16ClNOS — CID 107361556

IUPAC3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)C(N)CC(=O)c1sccc1Cl
InChIInChI=1S/C11H16ClNOS/c1-11(2,3)9(13)6-8(14)10-7(12)4-5-15-10/h4-5,9H,6,13H2,1-3H3
InChIKeyQWMTZRIMCNFTRT-UHFFFAOYSA-N
MW245.77 g/mol
LogP3.35
Rot. Bonds3

About 3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one

3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one (PubChem CID 107361556) has the molecular formula C11H16ClNOS and a molecular weight of 245.77 g/mol. Its IUPAC name is 3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one
PubChem CID107361556
Molecular FormulaC11H16ClNOS
Molecular Weight245.77 g/mol
Exact Mass245.06
IUPAC Name3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)C(N)CC(=O)c1sccc1Cl
InChIInChI=1S/C11H16ClNOS/c1-11(2,3)9(13)6-8(14)10-7(12)4-5-15-10/h4-5,9H,6,13H2,1-3H3
InChIKeyQWMTZRIMCNFTRT-UHFFFAOYSA-N
XLogP3.35
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.77
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one?
The IUPAC name of 3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one (CID 107361556) is 3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one is CC(C)(C)C(N)CC(=O)c1sccc1Cl.
What is the InChIKey of 3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one?
The InChIKey is QWMTZRIMCNFTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-11(2,3)9(13)6-8(14)10-7(12)4-5-15-10/h4-5,9H,6,13H2,1-3H3.
What are the key properties of 3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one?
3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one has a molecular weight of 245.77 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 107361556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).