1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol

C16H35NO3S — CID 106310378

IUPAC1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol
SMILESCCCCC(CC)COCC(O)CNCCSCCCO
InChIInChI=1S/C16H35NO3S/c1-3-5-7-15(4-2)13-20-14-16(19)12-17-8-11-21-10-6-9-18/h15-19H,3-14H2,1-2H3
InChIKeyCSJILGCLEASWFK-UHFFFAOYSA-N
MW321.53 g/mol
LogP2.29
Rot. Bonds16

About 1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol

1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol (PubChem CID 106310378) has the molecular formula C16H35NO3S and a molecular weight of 321.53 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol
PubChem CID106310378
Molecular FormulaC16H35NO3S
Molecular Weight321.53 g/mol
Exact Mass321.23
IUPAC Name1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol
SMILESCCCCC(CC)COCC(O)CNCCSCCCO
InChIInChI=1S/C16H35NO3S/c1-3-5-7-15(4-2)13-20-14-16(19)12-17-8-11-21-10-6-9-18/h15-19H,3-14H2,1-2H3
InChIKeyCSJILGCLEASWFK-UHFFFAOYSA-N
XLogP2.29
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-butoxyethoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol
CID 106310144
1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol
CID 106310213
1-(2-ethylhexoxy)-3-[2-(2-methylprop-2-enoxy)ethylamino]propan-2-ol
CID 114467652
1-[2-(diethylamino)ethylamino]-3-(2-ethylhexoxy)propan-2-ol
CID 60633202
(2R)-3-[(2R)-2-ethylhexoxy]propane-1,2-diol
CID 73416378
4-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]butanamide
CID 60909126
2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]ethyl carbamate
CID 83209198
1-(2-ethylhexoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211866
1-(2-ethylhexoxy)-3-(2-methoxypropylamino)propan-2-ol
CID 102698045
methyl 2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]acetate
CID 60902673
CID 88753128
CID 88753128
3-[3-[6-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propyl-trihydroxysilanuide
CID 163788234

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol?
The IUPAC name of 1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol (CID 106310378) is 1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol?
The canonical SMILES for 1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol is CCCCC(CC)COCC(O)CNCCSCCCO.
What is the InChIKey of 1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol?
The InChIKey is CSJILGCLEASWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO3S/c1-3-5-7-15(4-2)13-20-14-16(19)12-17-8-11-21-10-6-9-18/h15-19H,3-14H2,1-2H3.
What are the key properties of 1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol?
1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol has a molecular weight of 321.53 g/mol, XLogP of 2.29, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propan-2-ol is sourced from PubChem (CID 106310378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).