(1S)-N-[(4-chlorothiophen-2-yl)methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine

C15H18ClNOS2 — CID 129403201

IUPAC(1S)-N-[(4-chlorothiophen-2-yl)methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine
SMILESC[C@@H](c1ccc([S@](C)=O)cc1)N(C)Cc1cc(Cl)cs1
InChIInChI=1S/C15H18ClNOS2/c1-11(12-4-6-15(7-5-12)20(3)18)17(2)9-14-8-13(16)10-19-14/h4-8,10-11H,9H2,1-3H3/t11-,20-/m0/s1
InChIKeySXRANUOJLBQLQR-YBTHPKLGSA-N
MW327.90 g/mol
LogP4.33
Rot. Bonds5

About (1S)-N-[(4-chlorothiophen-2-yl)methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine

(1S)-N-[(4-chlorothiophen-2-yl)methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine (PubChem CID 129403201) has the molecular formula C15H18ClNOS2 and a molecular weight of 327.90 g/mol. Its IUPAC name is (1S)-N-[(4-chlorothiophen-2-yl)methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-chlorothiophen-2-yl)methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine
PubChem CID129403201
Molecular FormulaC15H18ClNOS2
Molecular Weight327.90 g/mol
Exact Mass327.05
IUPAC Name(1S)-N-[(4-chlorothiophen-2-yl)methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine
SMILESC[C@@H](c1ccc([S@](C)=O)cc1)N(C)Cc1cc(Cl)cs1
InChIInChI=1S/C15H18ClNOS2/c1-11(12-4-6-15(7-5-12)20(3)18)17(2)9-14-8-13(16)10-19-14/h4-8,10-11H,9H2,1-3H3/t11-,20-/m0/s1
InChIKeySXRANUOJLBQLQR-YBTHPKLGSA-N
XLogP4.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.90
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-chlorothiophen-2-yl)methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine?
The IUPAC name of (1S)-N-[(4-chlorothiophen-2-yl)methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine (CID 129403201) is (1S)-N-[(4-chlorothiophen-2-yl)methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine.
What is the SMILES notation for (1S)-N-[(4-chlorothiophen-2-yl)methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine?
The canonical SMILES for (1S)-N-[(4-chlorothiophen-2-yl)methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine is C[C@@H](c1ccc([S@](C)=O)cc1)N(C)Cc1cc(Cl)cs1.
What is the InChIKey of (1S)-N-[(4-chlorothiophen-2-yl)methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine?
The InChIKey is SXRANUOJLBQLQR-YBTHPKLGSA-N. The full InChI is InChI=1S/C15H18ClNOS2/c1-11(12-4-6-15(7-5-12)20(3)18)17(2)9-14-8-13(16)10-19-14/h4-8,10-11H,9H2,1-3H3/t11-,20-/m0/s1.
What are the key properties of (1S)-N-[(4-chlorothiophen-2-yl)methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine?
(1S)-N-[(4-chlorothiophen-2-yl)methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine has a molecular weight of 327.90 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-chlorothiophen-2-yl)methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine is sourced from PubChem (CID 129403201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).