1-(1-benzothiophen-2-yl)propan-1-one;methanamine

C12H15NOS — CID 171632714

IUPAC1-(1-benzothiophen-2-yl)propan-1-one;methanamine
SMILESCCC(=O)c1cc2ccccc2s1.CN
InChIInChI=1S/C11H10OS.CH5N/c1-2-9(12)11-7-8-5-3-4-6-10(8)13-11;1-2/h3-7H,2H2,1H3;2H2,1H3
InChIKeyULMSZMJYNLFDNF-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.07
Rot. Bonds2

About 1-(1-benzothiophen-2-yl)propan-1-one;methanamine

1-(1-benzothiophen-2-yl)propan-1-one;methanamine (PubChem CID 171632714) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)propan-1-one;methanamine.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)propan-1-one;methanamine
PubChem CID171632714
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name1-(1-benzothiophen-2-yl)propan-1-one;methanamine
SMILESCCC(=O)c1cc2ccccc2s1.CN
InChIInChI=1S/C11H10OS.CH5N/c1-2-9(12)11-7-8-5-3-4-6-10(8)13-11;1-2/h3-7H,2H2,1H3;2H2,1H3
InChIKeyULMSZMJYNLFDNF-UHFFFAOYSA-N
XLogP3.07
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(1-benzothiophen-2-yl)-2-oxoethyl] acetate
CID 102589864
1-(1-benzothiophen-2-yl)-2-ethoxyethanone
CID 115783077
1,5-bis(1-benzothiophen-2-yl)pentane-1,5-dione
CID 11850792
bis(1-benzothiophen-2-yl)methanone
CID 5330534
1-(1-benzothiophen-2-yl)-2-(5-chlorothiophen-2-yl)ethanone
CID 114967597
(E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one
CID 142740243
1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione
CID 114910183
1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione
CID 89492280
1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one
CID 114965164
1-(1-benzothiophen-2-yl)-2,2-dichloroethanone
CID 141104208
1-(4-methyl-1-benzothiophen-2-yl)propan-1-one
CID 22473751
N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43393191

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)propan-1-one;methanamine?
The IUPAC name of 1-(1-benzothiophen-2-yl)propan-1-one;methanamine (CID 171632714) is 1-(1-benzothiophen-2-yl)propan-1-one;methanamine.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)propan-1-one;methanamine?
The canonical SMILES for 1-(1-benzothiophen-2-yl)propan-1-one;methanamine is CCC(=O)c1cc2ccccc2s1.CN.
What is the InChIKey of 1-(1-benzothiophen-2-yl)propan-1-one;methanamine?
The InChIKey is ULMSZMJYNLFDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10OS.CH5N/c1-2-9(12)11-7-8-5-3-4-6-10(8)13-11;1-2/h3-7H,2H2,1H3;2H2,1H3.
What are the key properties of 1-(1-benzothiophen-2-yl)propan-1-one;methanamine?
1-(1-benzothiophen-2-yl)propan-1-one;methanamine has a molecular weight of 221.32 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)propan-1-one;methanamine is sourced from PubChem (CID 171632714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).