4-(3,4-dimethylphenyl)sulfinyl-N,N-dimethylbutan-1-amine

C14H23NOS — CID 19779523

IUPAC4-(3,4-dimethylphenyl)sulfinyl-N,N-dimethylbutan-1-amine
SMILESCc1ccc(S(=O)CCCCN(C)C)cc1C
InChIInChI=1S/C14H23NOS/c1-12-7-8-14(11-13(12)2)17(16)10-6-5-9-15(3)4/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyPIMPYOOONKJNIO-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.75
Rot. Bonds6

About 4-(3,4-dimethylphenyl)sulfinyl-N,N-dimethylbutan-1-amine

4-(3,4-dimethylphenyl)sulfinyl-N,N-dimethylbutan-1-amine (PubChem CID 19779523) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)sulfinyl-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)sulfinyl-N,N-dimethylbutan-1-amine
PubChem CID19779523
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name4-(3,4-dimethylphenyl)sulfinyl-N,N-dimethylbutan-1-amine
SMILESCc1ccc(S(=O)CCCCN(C)C)cc1C
InChIInChI=1S/C14H23NOS/c1-12-7-8-14(11-13(12)2)17(16)10-6-5-9-15(3)4/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyPIMPYOOONKJNIO-UHFFFAOYSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.75
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-(3,4-dimethylphenyl)sulfinyl-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-(3,4-dimethylphenyl)sulfinyl-N,N-dimethylbutan-1-amine (CID 19779523) is 4-(3,4-dimethylphenyl)sulfinyl-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-(3,4-dimethylphenyl)sulfinyl-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-(3,4-dimethylphenyl)sulfinyl-N,N-dimethylbutan-1-amine is Cc1ccc(S(=O)CCCCN(C)C)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)sulfinyl-N,N-dimethylbutan-1-amine?
The InChIKey is PIMPYOOONKJNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-12-7-8-14(11-13(12)2)17(16)10-6-5-9-15(3)4/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of 4-(3,4-dimethylphenyl)sulfinyl-N,N-dimethylbutan-1-amine?
4-(3,4-dimethylphenyl)sulfinyl-N,N-dimethylbutan-1-amine has a molecular weight of 253.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)sulfinyl-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 19779523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).