2-(3-hexadecoxy-2-methoxypropyl)sulfanylethanol

C22H46O3S — CID 23240767

IUPAC2-(3-hexadecoxy-2-methoxypropyl)sulfanylethanol
SMILESCCCCCCCCCCCCCCCCOCC(CSCCO)OC
InChIInChI=1S/C22H46O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25-20-22(24-2)21-26-19-17-23/h22-23H,3-21H2,1-2H3
InChIKeyOOFVOKUOFLJDDO-UHFFFAOYSA-N
MW390.67 g/mol
LogP6.22
Rot. Bonds22

About 2-(3-hexadecoxy-2-methoxypropyl)sulfanylethanol

2-(3-hexadecoxy-2-methoxypropyl)sulfanylethanol (PubChem CID 23240767) has the molecular formula C22H46O3S and a molecular weight of 390.67 g/mol. Its IUPAC name is 2-(3-hexadecoxy-2-methoxypropyl)sulfanylethanol.

Molecular Properties

Compound Name2-(3-hexadecoxy-2-methoxypropyl)sulfanylethanol
PubChem CID23240767
Molecular FormulaC22H46O3S
Molecular Weight390.67 g/mol
Exact Mass390.32
IUPAC Name2-(3-hexadecoxy-2-methoxypropyl)sulfanylethanol
SMILESCCCCCCCCCCCCCCCCOCC(CSCCO)OC
InChIInChI=1S/C22H46O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25-20-22(24-2)21-26-19-17-23/h22-23H,3-21H2,1-2H3
InChIKeyOOFVOKUOFLJDDO-UHFFFAOYSA-N
XLogP6.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.67
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-hexadecoxy-2-methoxypropyl)sulfanylethanol?
The IUPAC name of 2-(3-hexadecoxy-2-methoxypropyl)sulfanylethanol (CID 23240767) is 2-(3-hexadecoxy-2-methoxypropyl)sulfanylethanol.
What is the SMILES notation for 2-(3-hexadecoxy-2-methoxypropyl)sulfanylethanol?
The canonical SMILES for 2-(3-hexadecoxy-2-methoxypropyl)sulfanylethanol is CCCCCCCCCCCCCCCCOCC(CSCCO)OC.
What is the InChIKey of 2-(3-hexadecoxy-2-methoxypropyl)sulfanylethanol?
The InChIKey is OOFVOKUOFLJDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25-20-22(24-2)21-26-19-17-23/h22-23H,3-21H2,1-2H3.
What are the key properties of 2-(3-hexadecoxy-2-methoxypropyl)sulfanylethanol?
2-(3-hexadecoxy-2-methoxypropyl)sulfanylethanol has a molecular weight of 390.67 g/mol, XLogP of 6.22, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hexadecoxy-2-methoxypropyl)sulfanylethanol is sourced from PubChem (CID 23240767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).