N-(1-benzothiophen-3-ylmethyl)-3-methylsulfinylbutan-1-amine

C14H19NOS2 — CID 115711799

IUPACN-(1-benzothiophen-3-ylmethyl)-3-methylsulfinylbutan-1-amine
SMILESCC(CCNCc1csc2ccccc12)S(C)=O
InChIInChI=1S/C14H19NOS2/c1-11(18(2)16)7-8-15-9-12-10-17-14-6-4-3-5-13(12)14/h3-6,10-11,15H,7-9H2,1-2H3
InChIKeyZUYPQWGRMSIRNN-UHFFFAOYSA-N
MW281.45 g/mol
LogP3.15
Rot. Bonds6

About N-(1-benzothiophen-3-ylmethyl)-3-methylsulfinylbutan-1-amine

N-(1-benzothiophen-3-ylmethyl)-3-methylsulfinylbutan-1-amine (PubChem CID 115711799) has the molecular formula C14H19NOS2 and a molecular weight of 281.45 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-3-methylsulfinylbutan-1-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-3-methylsulfinylbutan-1-amine
PubChem CID115711799
Molecular FormulaC14H19NOS2
Molecular Weight281.45 g/mol
Exact Mass281.09
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-3-methylsulfinylbutan-1-amine
SMILESCC(CCNCc1csc2ccccc12)S(C)=O
InChIInChI=1S/C14H19NOS2/c1-11(18(2)16)7-8-15-9-12-10-17-14-6-4-3-5-13(12)14/h3-6,10-11,15H,7-9H2,1-2H3
InChIKeyZUYPQWGRMSIRNN-UHFFFAOYSA-N
XLogP3.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)propan-1-amine
CID 46785290
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216
2-(1-benzothiophen-3-ylmethylamino)ethanol
CID 60705162
N-(1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
CID 62694134
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
2-(1-benzothiophen-3-ylmethylamino)-N-propan-2-ylacetamide
CID 60704968
3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile
CID 62699047
2-(1-benzothiophen-3-ylmethylamino)acetonitrile
CID 115131048
N-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 60704533
1-(1-benzothiophen-3-ylmethylamino)-4-methylpentan-2-ol
CID 103631658
N-(1-benzothiophen-3-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843966
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3-methylsulfinylbutan-1-amine?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3-methylsulfinylbutan-1-amine (CID 115711799) is N-(1-benzothiophen-3-ylmethyl)-3-methylsulfinylbutan-1-amine.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-3-methylsulfinylbutan-1-amine?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-3-methylsulfinylbutan-1-amine is CC(CCNCc1csc2ccccc12)S(C)=O.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-3-methylsulfinylbutan-1-amine?
The InChIKey is ZUYPQWGRMSIRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS2/c1-11(18(2)16)7-8-15-9-12-10-17-14-6-4-3-5-13(12)14/h3-6,10-11,15H,7-9H2,1-2H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-3-methylsulfinylbutan-1-amine?
N-(1-benzothiophen-3-ylmethyl)-3-methylsulfinylbutan-1-amine has a molecular weight of 281.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-3-methylsulfinylbutan-1-amine is sourced from PubChem (CID 115711799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).