2-amino-3-octadecylsulfanylpropan-1-ol

C21H45NOS — CID 15612255

IUPAC2-amino-3-octadecylsulfanylpropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCSCC(N)CO
InChIInChI=1S/C21H45NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(22)19-23/h21,23H,2-20,22H2,1H3
InChIKeyWAZJVYYXPCELNN-UHFFFAOYSA-N
MW359.66 g/mol
LogP6.30
Rot. Bonds20

About 2-amino-3-octadecylsulfanylpropan-1-ol

2-amino-3-octadecylsulfanylpropan-1-ol (PubChem CID 15612255) has the molecular formula C21H45NOS and a molecular weight of 359.66 g/mol. Its IUPAC name is 2-amino-3-octadecylsulfanylpropan-1-ol.

Molecular Properties

Compound Name2-amino-3-octadecylsulfanylpropan-1-ol
PubChem CID15612255
Molecular FormulaC21H45NOS
Molecular Weight359.66 g/mol
Exact Mass359.32
IUPAC Name2-amino-3-octadecylsulfanylpropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCSCC(N)CO
InChIInChI=1S/C21H45NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(22)19-23/h21,23H,2-20,22H2,1H3
InChIKeyWAZJVYYXPCELNN-UHFFFAOYSA-N
XLogP6.30
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.66
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-3-octadecylsulfanylpropan-1-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-Propanol, 3,3'-(1,8-octanediylbis(thio))bis(2-amino-
CID 3052361
3,3'-(Decane-1,10-diyldisulfanediyl)bis(2-aminopropan-1-ol)
CID 3052362
1-Butanol, 4,4'-(1,8-octanediylbis(thio))bis(2-amino-
CID 3052364
4,4'-(Decane-1,10-diyldisulfanediyl)bis(2-aminobutan-1-ol)
CID 3052365
2-Amino-3-(2-fluoropentylsulfanyl)propan-1-ol
CID 87331184
S-[(2R)-2-amino-3-hydroxypropyl] hexadecanethioate
CID 178348756
2-Amino-3-decylsulfanylpropan-1-ol;hydrochloride
CID 24198804
2-Amino-3-hexadecylsulfanylpropan-1-ol
CID 14834982
1-Amino-3-decylsulfanylpropan-2-ol
CID 20345741
2-Amino-3-hexadecylsulfanylpropan-1-ol;phosphoric acid
CID 20462126
N-(1-hydroxy-3-octadecylsulfanylpropan-2-yl)methanesulfonamide
CID 20462164
2-Amino-1-decylsulfanylethanol
CID 22360372

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-octadecylsulfanylpropan-1-ol?
The IUPAC name of 2-amino-3-octadecylsulfanylpropan-1-ol (CID 15612255) is 2-amino-3-octadecylsulfanylpropan-1-ol.
What is the SMILES notation for 2-amino-3-octadecylsulfanylpropan-1-ol?
The canonical SMILES for 2-amino-3-octadecylsulfanylpropan-1-ol is CCCCCCCCCCCCCCCCCCSCC(N)CO.
What is the InChIKey of 2-amino-3-octadecylsulfanylpropan-1-ol?
The InChIKey is WAZJVYYXPCELNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(22)19-23/h21,23H,2-20,22H2,1H3.
What are the key properties of 2-amino-3-octadecylsulfanylpropan-1-ol?
2-amino-3-octadecylsulfanylpropan-1-ol has a molecular weight of 359.66 g/mol, XLogP of 6.30, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-octadecylsulfanylpropan-1-ol is sourced from PubChem (CID 15612255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).