3-(benzenesulfinyl)-3-(2-chlorothiophen-3-yl)-N,N-dimethylpropan-1-amine

C15H18ClNOS2 — CID 19865615

IUPAC3-(benzenesulfinyl)-3-(2-chlorothiophen-3-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC(c1ccsc1Cl)S(=O)c1ccccc1
InChIInChI=1S/C15H18ClNOS2/c1-17(2)10-8-14(13-9-11-19-15(13)16)20(18)12-6-4-3-5-7-12/h3-7,9,11,14H,8,10H2,1-2H3
InChIKeyTUQCBFTUWXXCAW-UHFFFAOYSA-N
MW327.90 g/mol
LogP4.20
Rot. Bonds6

About 3-(benzenesulfinyl)-3-(2-chlorothiophen-3-yl)-N,N-dimethylpropan-1-amine

3-(benzenesulfinyl)-3-(2-chlorothiophen-3-yl)-N,N-dimethylpropan-1-amine (PubChem CID 19865615) has the molecular formula C15H18ClNOS2 and a molecular weight of 327.90 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-3-(2-chlorothiophen-3-yl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(benzenesulfinyl)-3-(2-chlorothiophen-3-yl)-N,N-dimethylpropan-1-amine
PubChem CID19865615
Molecular FormulaC15H18ClNOS2
Molecular Weight327.90 g/mol
Exact Mass327.05
IUPAC Name3-(benzenesulfinyl)-3-(2-chlorothiophen-3-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC(c1ccsc1Cl)S(=O)c1ccccc1
InChIInChI=1S/C15H18ClNOS2/c1-17(2)10-8-14(13-9-11-19-15(13)16)20(18)12-6-4-3-5-7-12/h3-7,9,11,14H,8,10H2,1-2H3
InChIKeyTUQCBFTUWXXCAW-UHFFFAOYSA-N
XLogP4.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.90
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)-3-(2-chlorothiophen-3-yl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(benzenesulfinyl)-3-(2-chlorothiophen-3-yl)-N,N-dimethylpropan-1-amine (CID 19865615) is 3-(benzenesulfinyl)-3-(2-chlorothiophen-3-yl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(benzenesulfinyl)-3-(2-chlorothiophen-3-yl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(benzenesulfinyl)-3-(2-chlorothiophen-3-yl)-N,N-dimethylpropan-1-amine is CN(C)CCC(c1ccsc1Cl)S(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfinyl)-3-(2-chlorothiophen-3-yl)-N,N-dimethylpropan-1-amine?
The InChIKey is TUQCBFTUWXXCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNOS2/c1-17(2)10-8-14(13-9-11-19-15(13)16)20(18)12-6-4-3-5-7-12/h3-7,9,11,14H,8,10H2,1-2H3.
What are the key properties of 3-(benzenesulfinyl)-3-(2-chlorothiophen-3-yl)-N,N-dimethylpropan-1-amine?
3-(benzenesulfinyl)-3-(2-chlorothiophen-3-yl)-N,N-dimethylpropan-1-amine has a molecular weight of 327.90 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-3-(2-chlorothiophen-3-yl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 19865615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).