4-[[(3R)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl]thiomorpholine

C14H19FN2O2S2 — CID 11485425

IUPAC4-[[(3R)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl]thiomorpholine
SMILESO=S(=O)(c1ccc2c(c1)CN[C@@H](CF)C2)N1CCSCC1
InChIInChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1
InChIKeySBUKSNPHYWXCDG-CYBMUJFWSA-N
MW330.45 g/mol
LogP1.41
Rot. Bonds3

About 4-[[(3R)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl]thiomorpholine

4-[[(3R)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl]thiomorpholine (PubChem CID 11485425) has the molecular formula C14H19FN2O2S2 and a molecular weight of 330.45 g/mol. Its IUPAC name is 4-[[(3R)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl]thiomorpholine.

Molecular Properties

Compound Name4-[[(3R)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl]thiomorpholine
PubChem CID11485425
Molecular FormulaC14H19FN2O2S2
Molecular Weight330.45 g/mol
Exact Mass330.09
IUPAC Name4-[[(3R)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl]thiomorpholine
SMILESO=S(=O)(c1ccc2c(c1)CN[C@@H](CF)C2)N1CCSCC1
InChIInChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1
InChIKeySBUKSNPHYWXCDG-CYBMUJFWSA-N
XLogP1.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl]thiomorpholine?
The IUPAC name of 4-[[(3R)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl]thiomorpholine (CID 11485425) is 4-[[(3R)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl]thiomorpholine.
What is the SMILES notation for 4-[[(3R)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl]thiomorpholine?
The canonical SMILES for 4-[[(3R)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl]thiomorpholine is O=S(=O)(c1ccc2c(c1)CN[C@@H](CF)C2)N1CCSCC1.
What is the InChIKey of 4-[[(3R)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl]thiomorpholine?
The InChIKey is SBUKSNPHYWXCDG-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1.
What are the key properties of 4-[[(3R)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl]thiomorpholine?
4-[[(3R)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl]thiomorpholine has a molecular weight of 330.45 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl]thiomorpholine is sourced from PubChem (CID 11485425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).