4-chloro-2-methoxy-6-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol

C14H20ClNO2S — CID 104646480

IUPAC4-chloro-2-methoxy-6-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol
SMILESCOc1cc(Cl)cc(CNCC2(C)CCCS2)c1O
InChIInChI=1S/C14H20ClNO2S/c1-14(4-3-5-19-14)9-16-8-10-6-11(15)7-12(18-2)13(10)17/h6-7,16-17H,3-5,8-9H2,1-2H3
InChIKeyMSCDJJXGLVTLIZ-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.43
Rot. Bonds5

About 4-chloro-2-methoxy-6-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol

4-chloro-2-methoxy-6-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol (PubChem CID 104646480) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is 4-chloro-2-methoxy-6-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-methoxy-6-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol
PubChem CID104646480
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Name4-chloro-2-methoxy-6-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol
SMILESCOc1cc(Cl)cc(CNCC2(C)CCCS2)c1O
InChIInChI=1S/C14H20ClNO2S/c1-14(4-3-5-19-14)9-16-8-10-6-11(15)7-12(18-2)13(10)17/h6-7,16-17H,3-5,8-9H2,1-2H3
InChIKeyMSCDJJXGLVTLIZ-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]-6-methoxyphenol
CID 105414681
1-(2,5-dimethoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80527898
1-(2-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528627
4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 104646264
4-chloro-2-methoxy-N-[[(2S)-2-methylthiolan-2-yl]methyl]benzamide
CID 96541178
1-(3-bromo-4,5-dimethoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528631
4-chloro-2-methoxy-6-[(2-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 104663962
1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528549
4-chloro-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-6-methoxyphenol
CID 104646031
4-chloro-2-methoxy-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 104646604
4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol
CID 104646127
4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol
CID 104646075

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-6-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol?
The IUPAC name of 4-chloro-2-methoxy-6-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol (CID 104646480) is 4-chloro-2-methoxy-6-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-methoxy-6-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol?
The canonical SMILES for 4-chloro-2-methoxy-6-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol is COc1cc(Cl)cc(CNCC2(C)CCCS2)c1O.
What is the InChIKey of 4-chloro-2-methoxy-6-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol?
The InChIKey is MSCDJJXGLVTLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-14(4-3-5-19-14)9-16-8-10-6-11(15)7-12(18-2)13(10)17/h6-7,16-17H,3-5,8-9H2,1-2H3.
What are the key properties of 4-chloro-2-methoxy-6-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol?
4-chloro-2-methoxy-6-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol has a molecular weight of 301.84 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-6-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol is sourced from PubChem (CID 104646480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).