1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methoxyethylamino)propan-2-ol

C13H20ClNO3S — CID 103291641

IUPAC1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methoxyethylamino)propan-2-ol
SMILESCOCCNCC(O)CS(=O)Cc1ccccc1Cl
InChIInChI=1S/C13H20ClNO3S/c1-18-7-6-15-8-12(16)10-19(17)9-11-4-2-3-5-13(11)14/h2-5,12,15-16H,6-10H2,1H3
InChIKeyWWEPMAMIKNHSIC-UHFFFAOYSA-N
MW305.83 g/mol
LogP1.19
Rot. Bonds9

About 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methoxyethylamino)propan-2-ol

1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methoxyethylamino)propan-2-ol (PubChem CID 103291641) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methoxyethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methoxyethylamino)propan-2-ol
PubChem CID103291641
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC Name1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methoxyethylamino)propan-2-ol
SMILESCOCCNCC(O)CS(=O)Cc1ccccc1Cl
InChIInChI=1S/C13H20ClNO3S/c1-18-7-6-15-8-12(16)10-19(17)9-11-4-2-3-5-13(11)14/h2-5,12,15-16H,6-10H2,1H3
InChIKeyWWEPMAMIKNHSIC-UHFFFAOYSA-N
XLogP1.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methylpropylamino)propan-2-ol
CID 103291640
1-[(2-chlorophenyl)methyl-methylamino]-3-(2-methoxyethylamino)propan-2-ol
CID 115475001
1-(4-chlorophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol
CID 113318003
5-[(2-chlorophenyl)methylsulfinylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 20899418
1-(4-fluorophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol
CID 113318016
1-(3-bromophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol
CID 113317991
methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate
CID 103289225
(2S)-1-[(2-chlorophenyl)methoxy]-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol
CID 7998352
2-(2-chlorophenyl)-N-(2-methoxyethyl)propan-1-amine
CID 66438264
N-[(2-chlorophenyl)methyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119673533
2-[(2-chlorophenyl)methylsulfinyl]-1-(2-methoxyphenyl)ethanamine
CID 103290531
2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid
CID 103289187

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methoxyethylamino)propan-2-ol?
The IUPAC name of 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methoxyethylamino)propan-2-ol (CID 103291641) is 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methoxyethylamino)propan-2-ol.
What is the SMILES notation for 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methoxyethylamino)propan-2-ol?
The canonical SMILES for 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methoxyethylamino)propan-2-ol is COCCNCC(O)CS(=O)Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methoxyethylamino)propan-2-ol?
The InChIKey is WWEPMAMIKNHSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-18-7-6-15-8-12(16)10-19(17)9-11-4-2-3-5-13(11)14/h2-5,12,15-16H,6-10H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methoxyethylamino)propan-2-ol?
1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methoxyethylamino)propan-2-ol has a molecular weight of 305.83 g/mol, XLogP of 1.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methoxyethylamino)propan-2-ol is sourced from PubChem (CID 103291641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).