4-(2-aminoethyl)-5,5-dimethyl-1-thiophen-2-ylhexan-1-one

C14H23NOS — CID 116578558

IUPAC4-(2-aminoethyl)-5,5-dimethyl-1-thiophen-2-ylhexan-1-one
SMILESCC(C)(C)C(CCN)CCC(=O)c1cccs1
InChIInChI=1S/C14H23NOS/c1-14(2,3)11(8-9-15)6-7-12(16)13-5-4-10-17-13/h4-5,10-11H,6-9,15H2,1-3H3
InChIKeyJGWCXWIUTDQQFL-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.72
Rot. Bonds6

About 4-(2-aminoethyl)-5,5-dimethyl-1-thiophen-2-ylhexan-1-one

4-(2-aminoethyl)-5,5-dimethyl-1-thiophen-2-ylhexan-1-one (PubChem CID 116578558) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 4-(2-aminoethyl)-5,5-dimethyl-1-thiophen-2-ylhexan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-5,5-dimethyl-1-thiophen-2-ylhexan-1-one
PubChem CID116578558
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name4-(2-aminoethyl)-5,5-dimethyl-1-thiophen-2-ylhexan-1-one
SMILESCC(C)(C)C(CCN)CCC(=O)c1cccs1
InChIInChI=1S/C14H23NOS/c1-14(2,3)11(8-9-15)6-7-12(16)13-5-4-10-17-13/h4-5,10-11H,6-9,15H2,1-3H3
InChIKeyJGWCXWIUTDQQFL-UHFFFAOYSA-N
XLogP3.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
4-amino-1-thiophen-2-ylpentan-1-one
CID 116571816
4-(2-aminoethyl)-1-(2,3-dimethylphenyl)-5,5-dimethylhexan-1-one
CID 116578434
4-methoxy-1-thiophen-2-ylpentan-1-one
CID 105081586
(2-methyl-5-oxo-5-thiophen-2-ylpentyl) carbamate
CID 175470777
6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione
CID 15128597
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
3-amino-4-methyl-1-thiophen-2-ylpentan-1-one
CID 116606438
1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 144689379
methyl-bis(3-oxo-3-thiophen-2-ylpropyl)azanium
CID 2064474
1-thiophen-2-ylpropan-1-one
CID 26179
N-(3-aminopropyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796400

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-5,5-dimethyl-1-thiophen-2-ylhexan-1-one?
The IUPAC name of 4-(2-aminoethyl)-5,5-dimethyl-1-thiophen-2-ylhexan-1-one (CID 116578558) is 4-(2-aminoethyl)-5,5-dimethyl-1-thiophen-2-ylhexan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-5,5-dimethyl-1-thiophen-2-ylhexan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-5,5-dimethyl-1-thiophen-2-ylhexan-1-one is CC(C)(C)C(CCN)CCC(=O)c1cccs1.
What is the InChIKey of 4-(2-aminoethyl)-5,5-dimethyl-1-thiophen-2-ylhexan-1-one?
The InChIKey is JGWCXWIUTDQQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-14(2,3)11(8-9-15)6-7-12(16)13-5-4-10-17-13/h4-5,10-11H,6-9,15H2,1-3H3.
What are the key properties of 4-(2-aminoethyl)-5,5-dimethyl-1-thiophen-2-ylhexan-1-one?
4-(2-aminoethyl)-5,5-dimethyl-1-thiophen-2-ylhexan-1-one has a molecular weight of 253.41 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-5,5-dimethyl-1-thiophen-2-ylhexan-1-one is sourced from PubChem (CID 116578558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).