2-ethoxy-3-hexadecylsulfanylpropan-1-ol

C21H44O2S — CID 14282492

IUPAC2-ethoxy-3-hexadecylsulfanylpropan-1-ol
SMILESCCCCCCCCCCCCCCCCSCC(CO)OCC
InChIInChI=1S/C21H44O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(19-22)23-4-2/h21-22H,3-20H2,1-2H3
InChIKeyWCYMWHHJVZYZHN-UHFFFAOYSA-N
MW360.65 g/mol
LogP6.60
Rot. Bonds20

About 2-ethoxy-3-hexadecylsulfanylpropan-1-ol

2-ethoxy-3-hexadecylsulfanylpropan-1-ol (PubChem CID 14282492) has the molecular formula C21H44O2S and a molecular weight of 360.65 g/mol. Its IUPAC name is 2-ethoxy-3-hexadecylsulfanylpropan-1-ol.

Molecular Properties

Compound Name2-ethoxy-3-hexadecylsulfanylpropan-1-ol
PubChem CID14282492
Molecular FormulaC21H44O2S
Molecular Weight360.65 g/mol
Exact Mass360.31
IUPAC Name2-ethoxy-3-hexadecylsulfanylpropan-1-ol
SMILESCCCCCCCCCCCCCCCCSCC(CO)OCC
InChIInChI=1S/C21H44O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(19-22)23-4-2/h21-22H,3-20H2,1-2H3
InChIKeyWCYMWHHJVZYZHN-UHFFFAOYSA-N
XLogP6.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.65
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-octadec-9-enylsulfanylpropan-1-ol
CID 54426160
3-dodecylsulfanyl-2-methylpropan-1-ol
CID 66103592
(2R)-2-(dodecylsulfanylmethyl)dodecan-1-ol
CID 142755601
ethyl (2R)-2-amino-3-pentylsulfanylpropanoate
CID 57063851
(2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol
CID 131846529
(2S,3R,4R)-5-decylsulfanylpentane-1,2,3,4-tetrol
CID 175685092
(2R,3S,4S,5R)-6-nonylsulfanylhexane-1,2,3,4,5-pentol
CID 22212789
5-[(E)-hexadec-9-enoxy]-6-hexadecylsulfanylhexane-1,2-diol
CID 173128660
1-(2-hexylsulfanylpropylsulfanyl)hexane
CID 4232997
(2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid
CID 88507617
2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide
CID 45266103
1-[(2S)-2-[(2R)-1-hexylsulfanylpropan-2-yl]oxypropyl]sulfanylhexane
CID 27255783

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-hexadecylsulfanylpropan-1-ol?
The IUPAC name of 2-ethoxy-3-hexadecylsulfanylpropan-1-ol (CID 14282492) is 2-ethoxy-3-hexadecylsulfanylpropan-1-ol.
What is the SMILES notation for 2-ethoxy-3-hexadecylsulfanylpropan-1-ol?
The canonical SMILES for 2-ethoxy-3-hexadecylsulfanylpropan-1-ol is CCCCCCCCCCCCCCCCSCC(CO)OCC.
What is the InChIKey of 2-ethoxy-3-hexadecylsulfanylpropan-1-ol?
The InChIKey is WCYMWHHJVZYZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(19-22)23-4-2/h21-22H,3-20H2,1-2H3.
What are the key properties of 2-ethoxy-3-hexadecylsulfanylpropan-1-ol?
2-ethoxy-3-hexadecylsulfanylpropan-1-ol has a molecular weight of 360.65 g/mol, XLogP of 6.60, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-hexadecylsulfanylpropan-1-ol is sourced from PubChem (CID 14282492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).