4-(benzenesulfinyl)-N,N-dimethylbutan-1-amine

C12H19NOS — CID 73357242

IUPAC4-(benzenesulfinyl)-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCS(=O)c1ccccc1
InChIInChI=1S/C12H19NOS/c1-13(2)10-6-7-11-15(14)12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3
InChIKeyJDERSRAYRIVHQN-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.14
Rot. Bonds6

About 4-(benzenesulfinyl)-N,N-dimethylbutan-1-amine

4-(benzenesulfinyl)-N,N-dimethylbutan-1-amine (PubChem CID 73357242) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 4-(benzenesulfinyl)-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(benzenesulfinyl)-N,N-dimethylbutan-1-amine
PubChem CID73357242
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name4-(benzenesulfinyl)-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCS(=O)c1ccccc1
InChIInChI=1S/C12H19NOS/c1-13(2)10-6-7-11-15(14)12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3
InChIKeyJDERSRAYRIVHQN-UHFFFAOYSA-N
XLogP2.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfinyl)-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-(benzenesulfinyl)-N,N-dimethylbutan-1-amine (CID 73357242) is 4-(benzenesulfinyl)-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-(benzenesulfinyl)-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-(benzenesulfinyl)-N,N-dimethylbutan-1-amine is CN(C)CCCCS(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfinyl)-N,N-dimethylbutan-1-amine?
The InChIKey is JDERSRAYRIVHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-13(2)10-6-7-11-15(14)12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3.
What are the key properties of 4-(benzenesulfinyl)-N,N-dimethylbutan-1-amine?
4-(benzenesulfinyl)-N,N-dimethylbutan-1-amine has a molecular weight of 225.36 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinyl)-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 73357242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).