3-methylsulfonyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)thiomorpholine

C15H22N2O2S2 — CID 66383458

IUPAC3-methylsulfonyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)thiomorpholine
SMILESCS(=O)(=O)C1CSCCN1CC1Cc2ccccc2CN1
InChIInChI=1S/C15H22N2O2S2/c1-21(18,19)15-11-20-7-6-17(15)10-14-8-12-4-2-3-5-13(12)9-16-14/h2-5,14-16H,6-11H2,1H3
InChIKeyLXIXSBBUVPOLCX-UHFFFAOYSA-N
MW326.49 g/mol
LogP1.12
Rot. Bonds3

About 3-methylsulfonyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)thiomorpholine

3-methylsulfonyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)thiomorpholine (PubChem CID 66383458) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 3-methylsulfonyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)thiomorpholine.

Molecular Properties

Compound Name3-methylsulfonyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)thiomorpholine
PubChem CID66383458
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name3-methylsulfonyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)thiomorpholine
SMILESCS(=O)(=O)C1CSCCN1CC1Cc2ccccc2CN1
InChIInChI=1S/C15H22N2O2S2/c1-21(18,19)15-11-20-7-6-17(15)10-14-8-12-4-2-3-5-13(12)9-16-14/h2-5,14-16H,6-11H2,1H3
InChIKeyLXIXSBBUVPOLCX-UHFFFAOYSA-N
XLogP1.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1H-indol-2-ylmethyl)-3-ethylsulfonylthiomorpholine
CID 80566473
4-[(2-methylpyrrolidin-3-yl)methyl]-3-methylsulfonylthiomorpholine
CID 79384352
3-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 15697325
1-(3-methylsulfonylthiomorpholin-4-yl)-2-phenylpropan-2-ol
CID 66383197
2-(3-methylsulfonylthiomorpholin-4-yl)-1-phenylethanamine
CID 66383750
(3S)-3-methyl-4-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]morpholine
CID 93111764
(3S)-3-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride
CID 169157721
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 114593838
4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine
CID 66383011
[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine
CID 66372294
N-[[2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 66384379
3-[(2-propylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 83056110

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)thiomorpholine?
The IUPAC name of 3-methylsulfonyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)thiomorpholine (CID 66383458) is 3-methylsulfonyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)thiomorpholine.
What is the SMILES notation for 3-methylsulfonyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)thiomorpholine?
The canonical SMILES for 3-methylsulfonyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)thiomorpholine is CS(=O)(=O)C1CSCCN1CC1Cc2ccccc2CN1.
What is the InChIKey of 3-methylsulfonyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)thiomorpholine?
The InChIKey is LXIXSBBUVPOLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-21(18,19)15-11-20-7-6-17(15)10-14-8-12-4-2-3-5-13(12)9-16-14/h2-5,14-16H,6-11H2,1H3.
What are the key properties of 3-methylsulfonyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)thiomorpholine?
3-methylsulfonyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)thiomorpholine has a molecular weight of 326.49 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-4-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)thiomorpholine is sourced from PubChem (CID 66383458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).