1-(2,5-dichlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol

C13H15Cl2NOS — CID 106428889

IUPAC1-(2,5-dichlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol
SMILESC#CCSCCNCC(O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2NOS/c1-2-6-18-7-5-16-9-13(17)11-8-10(14)3-4-12(11)15/h1,3-4,8,13,16-17H,5-7,9H2
InChIKeyOUEMBDMPXBLSPX-UHFFFAOYSA-N
MW304.24 g/mol
LogP2.98
Rot. Bonds7

About 1-(2,5-dichlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol

1-(2,5-dichlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol (PubChem CID 106428889) has the molecular formula C13H15Cl2NOS and a molecular weight of 304.24 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol
PubChem CID106428889
Molecular FormulaC13H15Cl2NOS
Molecular Weight304.24 g/mol
Exact Mass303.03
IUPAC Name1-(2,5-dichlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol
SMILESC#CCSCCNCC(O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2NOS/c1-2-6-18-7-5-16-9-13(17)11-8-10(14)3-4-12(11)15/h1,3-4,8,13,16-17H,5-7,9H2
InChIKeyOUEMBDMPXBLSPX-UHFFFAOYSA-N
XLogP2.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorophenyl)-2-(pent-4-ynylamino)ethanol
CID 114160110
1-(2-fluorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol
CID 106428715
1-(2,5-dichlorophenyl)-2-(2-methylsulfonylethylamino)ethanol
CID 54935215
3-[2-[[2-(2,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea
CID 83120511
2-(benzylamino)-1-(2,5-dichlorophenyl)ethanol
CID 60896669
N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642911
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol
CID 106428478
2-(cyclopentylmethylamino)-1-(2,5-dichlorophenyl)ethanol
CID 60900468
2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,5-dichlorophenyl)ethanol
CID 106174226
1-(2,5-dichlorophenyl)-2-(2-imidazol-1-ylethylamino)ethanol
CID 61463037
N-(3-chlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)acetamide
CID 106428862
1-(2,5-dichlorophenyl)-2-[(3-fluorophenyl)methylamino]ethanol
CID 60900214

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol?
The IUPAC name of 1-(2,5-dichlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol (CID 106428889) is 1-(2,5-dichlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol?
The canonical SMILES for 1-(2,5-dichlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol is C#CCSCCNCC(O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol?
The InChIKey is OUEMBDMPXBLSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NOS/c1-2-6-18-7-5-16-9-13(17)11-8-10(14)3-4-12(11)15/h1,3-4,8,13,16-17H,5-7,9H2.
What are the key properties of 1-(2,5-dichlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol?
1-(2,5-dichlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol has a molecular weight of 304.24 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol is sourced from PubChem (CID 106428889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).