3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol

C23H50OS — CID 152716208

IUPAC3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCS(C)(C)CCCO
InChIInChI=1S/C23H50OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(2,3)23-20-21-24/h24H,4-23H2,1-3H3
InChIKeyZUQSYKMMRHHLKI-UHFFFAOYSA-N
MW374.72 g/mol
LogP7.69
Rot. Bonds20

About 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol

3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol (PubChem CID 152716208) has the molecular formula C23H50OS and a molecular weight of 374.72 g/mol. Its IUPAC name is 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol
PubChem CID152716208
Molecular FormulaC23H50OS
Molecular Weight374.72 g/mol
Exact Mass374.36
IUPAC Name3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCS(C)(C)CCCO
InChIInChI=1S/C23H50OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(2,3)23-20-21-24/h24H,4-23H2,1-3H3
InChIKeyZUQSYKMMRHHLKI-UHFFFAOYSA-N
XLogP7.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.72
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol?
The IUPAC name of 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol (CID 152716208) is 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol?
The canonical SMILES for 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol is CCCCCCCCCCCCCCCCCCS(C)(C)CCCO.
What is the InChIKey of 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol?
The InChIKey is ZUQSYKMMRHHLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H50OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(2,3)23-20-21-24/h24H,4-23H2,1-3H3.
What are the key properties of 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol?
3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol has a molecular weight of 374.72 g/mol, XLogP of 7.69, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol is sourced from PubChem (CID 152716208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).