1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol

C12H18ClNO2S — CID 113317875

IUPAC1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol
SMILESCOCCNCC(O)CSc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO2S/c1-16-6-5-14-8-11(15)9-17-12-4-2-3-10(13)7-12/h2-4,7,11,14-15H,5-6,8-9H2,1H3
InChIKeyQUTIYXWBMGCEKS-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.03
Rot. Bonds8

About 1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol

1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol (PubChem CID 113317875) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol
PubChem CID113317875
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol
SMILESCOCCNCC(O)CSc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO2S/c1-16-6-5-14-8-11(15)9-17-12-4-2-3-10(13)7-12/h2-4,7,11,14-15H,5-6,8-9H2,1H3
InChIKeyQUTIYXWBMGCEKS-UHFFFAOYSA-N
XLogP2.03
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.03
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-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol
CID 115476235
1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol
CID 113317862
1-(3-bromophenyl)sulfanyl-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 66160238
4-(3-chlorophenyl)sulfanylbutane-1,3-diol
CID 104827170
N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 81160781
1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol
CID 116779702
2-(3-chlorophenyl)-N-(2-methoxyethyl)-4-propoxybutan-1-amine
CID 106457152
1-(3-chlorophenyl)sulfanyl-4-(diethylamino)butan-2-ol
CID 66148129
1-(2-methoxyethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol
CID 113317871
1-(3-bromo-4-methylphenyl)-2-(3-chlorophenyl)sulfanylethanol
CID 107915663
1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethylamino)propan-2-ol
CID 107889050
4-(3-chlorophenyl)-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 64666080

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol?
The IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol (CID 113317875) is 1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol?
The canonical SMILES for 1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol is COCCNCC(O)CSc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol?
The InChIKey is QUTIYXWBMGCEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-16-6-5-14-8-11(15)9-17-12-4-2-3-10(13)7-12/h2-4,7,11,14-15H,5-6,8-9H2,1H3.
What are the key properties of 1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol?
1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol has a molecular weight of 275.80 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol is sourced from PubChem (CID 113317875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).