(1R)-1-(2-benzylsulfinylphenyl)-N,N-dimethylethanamine

C17H21NOS — CID 15012625

IUPAC(1R)-1-(2-benzylsulfinylphenyl)-N,N-dimethylethanamine
SMILESC[C@H](c1ccccc1S(=O)Cc1ccccc1)N(C)C
InChIInChI=1S/C17H21NOS/c1-14(18(2)3)16-11-7-8-12-17(16)20(19)13-15-9-5-4-6-10-15/h4-12,14H,13H2,1-3H3/t14-,20?/m1/s1
InChIKeyCDORIPGSLVTAHR-QMRFKDRMSA-N
MW287.43 g/mol
LogP3.62
Rot. Bonds5

About (1R)-1-(2-benzylsulfinylphenyl)-N,N-dimethylethanamine

(1R)-1-(2-benzylsulfinylphenyl)-N,N-dimethylethanamine (PubChem CID 15012625) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is (1R)-1-(2-benzylsulfinylphenyl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name(1R)-1-(2-benzylsulfinylphenyl)-N,N-dimethylethanamine
PubChem CID15012625
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name(1R)-1-(2-benzylsulfinylphenyl)-N,N-dimethylethanamine
SMILESC[C@H](c1ccccc1S(=O)Cc1ccccc1)N(C)C
InChIInChI=1S/C17H21NOS/c1-14(18(2)3)16-11-7-8-12-17(16)20(19)13-15-9-5-4-6-10-15/h4-12,14H,13H2,1-3H3/t14-,20?/m1/s1
InChIKeyCDORIPGSLVTAHR-QMRFKDRMSA-N
XLogP3.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-benzylsulfinylphenyl)-N,N-dimethylethanamine?
The IUPAC name of (1R)-1-(2-benzylsulfinylphenyl)-N,N-dimethylethanamine (CID 15012625) is (1R)-1-(2-benzylsulfinylphenyl)-N,N-dimethylethanamine.
What is the SMILES notation for (1R)-1-(2-benzylsulfinylphenyl)-N,N-dimethylethanamine?
The canonical SMILES for (1R)-1-(2-benzylsulfinylphenyl)-N,N-dimethylethanamine is C[C@H](c1ccccc1S(=O)Cc1ccccc1)N(C)C.
What is the InChIKey of (1R)-1-(2-benzylsulfinylphenyl)-N,N-dimethylethanamine?
The InChIKey is CDORIPGSLVTAHR-QMRFKDRMSA-N. The full InChI is InChI=1S/C17H21NOS/c1-14(18(2)3)16-11-7-8-12-17(16)20(19)13-15-9-5-4-6-10-15/h4-12,14H,13H2,1-3H3/t14-,20?/m1/s1.
What are the key properties of (1R)-1-(2-benzylsulfinylphenyl)-N,N-dimethylethanamine?
(1R)-1-(2-benzylsulfinylphenyl)-N,N-dimethylethanamine has a molecular weight of 287.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-benzylsulfinylphenyl)-N,N-dimethylethanamine is sourced from PubChem (CID 15012625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).