(3R)-3-[[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]methyl]thiolan-3-ol

C14H20ClNO2S — CID 97233124

IUPAC(3R)-3-[[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]methyl]thiolan-3-ol
SMILESCOc1ccc(Cl)cc1[C@@H](C)NC[C@]1(O)CCSC1
InChIInChI=1S/C14H20ClNO2S/c1-10(16-8-14(17)5-6-19-9-14)12-7-11(15)3-4-13(12)18-2/h3-4,7,10,16-17H,5-6,8-9H2,1-2H3/t10-,14-/m1/s1
InChIKeyOCXQJDIZONDMKN-QMTHXVAHSA-N
MW301.84 g/mol
LogP2.87
Rot. Bonds5

About (3R)-3-[[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]methyl]thiolan-3-ol

(3R)-3-[[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]methyl]thiolan-3-ol (PubChem CID 97233124) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is (3R)-3-[[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name(3R)-3-[[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]methyl]thiolan-3-ol
PubChem CID97233124
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Name(3R)-3-[[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]methyl]thiolan-3-ol
SMILESCOc1ccc(Cl)cc1[C@@H](C)NC[C@]1(O)CCSC1
InChIInChI=1S/C14H20ClNO2S/c1-10(16-8-14(17)5-6-19-9-14)12-7-11(15)3-4-13(12)18-2/h3-4,7,10,16-17H,5-6,8-9H2,1-2H3/t10-,14-/m1/s1
InChIKeyOCXQJDIZONDMKN-QMTHXVAHSA-N
XLogP2.87
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]methyl]thiolan-3-ol with MolForge

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Related Compounds

(2S)-1-[1-(5-chloro-2-methoxyphenyl)ethylamino]propan-2-ol
CID 103906405
4-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]oxan-4-ol
CID 81134000
3-fluoro-4-[1-[(3-hydroxythiolan-3-yl)methylamino]ethyl]benzonitrile
CID 110028647
5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methoxybenzamide
CID 146080294
1-(5-chloro-2-methoxyphenyl)-3-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]urea
CID 146080453
1-(2-methoxy-5-methylphenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine
CID 103902912
(1R)-2-[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-1-(furan-2-yl)ethanol
CID 97229543
(1S)-2-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-1-(furan-2-yl)ethanol
CID 97229540
1-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]cyclopentan-1-ol
CID 65107365
(1S)-1-(5-chloro-2-methoxyphenyl)ethanamine;hydrochloride
CID 171234656
(1R)-1-(5-chloro-2-methoxyphenyl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]ethanamine
CID 97232655
1-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]cyclohexan-1-ol
CID 111121649

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]methyl]thiolan-3-ol?
The IUPAC name of (3R)-3-[[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]methyl]thiolan-3-ol (CID 97233124) is (3R)-3-[[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]methyl]thiolan-3-ol.
What is the SMILES notation for (3R)-3-[[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]methyl]thiolan-3-ol?
The canonical SMILES for (3R)-3-[[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]methyl]thiolan-3-ol is COc1ccc(Cl)cc1[C@@H](C)NC[C@]1(O)CCSC1.
What is the InChIKey of (3R)-3-[[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]methyl]thiolan-3-ol?
The InChIKey is OCXQJDIZONDMKN-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-10(16-8-14(17)5-6-19-9-14)12-7-11(15)3-4-13(12)18-2/h3-4,7,10,16-17H,5-6,8-9H2,1-2H3/t10-,14-/m1/s1.
What are the key properties of (3R)-3-[[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]methyl]thiolan-3-ol?
(3R)-3-[[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]methyl]thiolan-3-ol has a molecular weight of 301.84 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]methyl]thiolan-3-ol is sourced from PubChem (CID 97233124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).