4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one

C12H19NO3S — CID 60686397

IUPAC4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCN(CCO)CCO)c1cccs1
InChIInChI=1S/C12H19NO3S/c14-8-6-13(7-9-15)5-1-3-11(16)12-4-2-10-17-12/h2,4,10,14-15H,1,3,5-9H2
InChIKeyPNEXZCKJGFABFP-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.00
Rot. Bonds9

About 4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one

4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one (PubChem CID 60686397) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one
PubChem CID60686397
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCN(CCO)CCO)c1cccs1
InChIInChI=1S/C12H19NO3S/c14-8-6-13(7-9-15)5-1-3-11(16)12-4-2-10-17-12/h2,4,10,14-15H,1,3,5-9H2
InChIKeyPNEXZCKJGFABFP-UHFFFAOYSA-N
XLogP1.00
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662
4-[cyclopropyl(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one
CID 62030910
4-[benzyl(ethyl)amino]-1-thiophen-2-ylbutan-1-one
CID 60687710
3-[bis(2-chloroethyl)amino]-1-thiophen-2-ylpropan-1-one
CID 170859365
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
4-[ethyl(propan-2-yl)amino]-1-thiophen-2-ylbutan-1-one
CID 43792913
1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one
CID 138977025
4-[furan-2-ylmethyl(methyl)amino]-1-thiophen-2-ylbutan-1-one
CID 60694532
4-[(2-chlorophenyl)methyl-methylamino]-1-thiophen-2-ylbutan-1-one
CID 60692201
6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione
CID 15128597
N-butyl-N-methyl-5-oxo-5-thiophen-2-ylpentanamide
CID 110298043
1-thiophen-2-ylpentane-1,4-dione
CID 2741853

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one (CID 60686397) is 4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one is O=C(CCCN(CCO)CCO)c1cccs1.
What is the InChIKey of 4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one?
The InChIKey is PNEXZCKJGFABFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c14-8-6-13(7-9-15)5-1-3-11(16)12-4-2-10-17-12/h2,4,10,14-15H,1,3,5-9H2.
What are the key properties of 4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one?
4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one has a molecular weight of 257.35 g/mol, XLogP of 1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 60686397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).