2-methoxy-3-octadecan-2-ylsulfanylpropan-1-ol

C22H46O2S — CID 91187845

IUPAC2-methoxy-3-octadecan-2-ylsulfanylpropan-1-ol
SMILESCCCCCCCCCCCCCCCCC(C)SCC(CO)OC
InChIInChI=1S/C22H46O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2)25-20-22(19-23)24-3/h21-23H,4-20H2,1-3H3
InChIKeyXTARFCPOCILCKJ-UHFFFAOYSA-N
MW374.68 g/mol
LogP6.99
Rot. Bonds20

About 2-methoxy-3-octadecan-2-ylsulfanylpropan-1-ol

2-methoxy-3-octadecan-2-ylsulfanylpropan-1-ol (PubChem CID 91187845) has the molecular formula C22H46O2S and a molecular weight of 374.68 g/mol. Its IUPAC name is 2-methoxy-3-octadecan-2-ylsulfanylpropan-1-ol.

Molecular Properties

Compound Name2-methoxy-3-octadecan-2-ylsulfanylpropan-1-ol
PubChem CID91187845
Molecular FormulaC22H46O2S
Molecular Weight374.68 g/mol
Exact Mass374.32
IUPAC Name2-methoxy-3-octadecan-2-ylsulfanylpropan-1-ol
SMILESCCCCCCCCCCCCCCCCC(C)SCC(CO)OC
InChIInChI=1S/C22H46O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2)25-20-22(19-23)24-3/h21-23H,4-20H2,1-3H3
InChIKeyXTARFCPOCILCKJ-UHFFFAOYSA-N
XLogP6.99
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.68
LogP ≤ 56.99
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-octadecan-2-ylsulfanylpropan-1-ol?
The IUPAC name of 2-methoxy-3-octadecan-2-ylsulfanylpropan-1-ol (CID 91187845) is 2-methoxy-3-octadecan-2-ylsulfanylpropan-1-ol.
What is the SMILES notation for 2-methoxy-3-octadecan-2-ylsulfanylpropan-1-ol?
The canonical SMILES for 2-methoxy-3-octadecan-2-ylsulfanylpropan-1-ol is CCCCCCCCCCCCCCCCC(C)SCC(CO)OC.
What is the InChIKey of 2-methoxy-3-octadecan-2-ylsulfanylpropan-1-ol?
The InChIKey is XTARFCPOCILCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2)25-20-22(19-23)24-3/h21-23H,4-20H2,1-3H3.
What are the key properties of 2-methoxy-3-octadecan-2-ylsulfanylpropan-1-ol?
2-methoxy-3-octadecan-2-ylsulfanylpropan-1-ol has a molecular weight of 374.68 g/mol, XLogP of 6.99, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-octadecan-2-ylsulfanylpropan-1-ol is sourced from PubChem (CID 91187845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).