5-[(dimethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride

C11H16ClNOS — CID 118714801

IUPAC5-[(dimethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCN(C)CC1CCc2sccc2C1=O.Cl
InChIInChI=1S/C11H15NOS.ClH/c1-12(2)7-8-3-4-10-9(11(8)13)5-6-14-10;/h5-6,8H,3-4,7H2,1-2H3;1H
InChIKeySNAPGMDNNKSNJQ-UHFFFAOYSA-N
MW245.77 g/mol
LogP2.48
Rot. Bonds2

About 5-[(dimethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride

5-[(dimethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (PubChem CID 118714801) has the molecular formula C11H16ClNOS and a molecular weight of 245.77 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
PubChem CID118714801
Molecular FormulaC11H16ClNOS
Molecular Weight245.77 g/mol
Exact Mass245.06
IUPAC Name5-[(dimethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCN(C)CC1CCc2sccc2C1=O.Cl
InChIInChI=1S/C11H15NOS.ClH/c1-12(2)7-8-3-4-10-9(11(8)13)5-6-14-10;/h5-6,8H,3-4,7H2,1-2H3;1H
InChIKeySNAPGMDNNKSNJQ-UHFFFAOYSA-N
XLogP2.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.77
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The IUPAC name of 5-[(dimethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (CID 118714801) is 5-[(dimethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.
What is the SMILES notation for 5-[(dimethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The canonical SMILES for 5-[(dimethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is CN(C)CC1CCc2sccc2C1=O.Cl.
What is the InChIKey of 5-[(dimethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The InChIKey is SNAPGMDNNKSNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS.ClH/c1-12(2)7-8-3-4-10-9(11(8)13)5-6-14-10;/h5-6,8H,3-4,7H2,1-2H3;1H.
What are the key properties of 5-[(dimethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
5-[(dimethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride has a molecular weight of 245.77 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is sourced from PubChem (CID 118714801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).