1-[3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propoxy]-4-methylpent-4-en-2-ol

C14H30O2S — CID 167026574

IUPAC1-[3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propoxy]-4-methylpent-4-en-2-ol
SMILESC=C(C)CC(O)COCCCS(C)(C)C(C)C
InChIInChI=1S/C14H30O2S/c1-12(2)10-14(15)11-16-8-7-9-17(5,6)13(3)4/h13-15H,1,7-11H2,2-6H3
InChIKeyXALWBCDQYFRVJU-UHFFFAOYSA-N
MW262.46 g/mol
LogP3.19
Rot. Bonds9

About 1-[3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propoxy]-4-methylpent-4-en-2-ol

1-[3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propoxy]-4-methylpent-4-en-2-ol (PubChem CID 167026574) has the molecular formula C14H30O2S and a molecular weight of 262.46 g/mol. Its IUPAC name is 1-[3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propoxy]-4-methylpent-4-en-2-ol.

Molecular Properties

Compound Name1-[3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propoxy]-4-methylpent-4-en-2-ol
PubChem CID167026574
Molecular FormulaC14H30O2S
Molecular Weight262.46 g/mol
Exact Mass262.20
IUPAC Name1-[3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propoxy]-4-methylpent-4-en-2-ol
SMILESC=C(C)CC(O)COCCCS(C)(C)C(C)C
InChIInChI=1S/C14H30O2S/c1-12(2)10-14(15)11-16-8-7-9-17(5,6)13(3)4/h13-15H,1,7-11H2,2-6H3
InChIKeyXALWBCDQYFRVJU-UHFFFAOYSA-N
XLogP3.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propoxy]-4-methylpent-4-en-2-ol?
The IUPAC name of 1-[3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propoxy]-4-methylpent-4-en-2-ol (CID 167026574) is 1-[3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propoxy]-4-methylpent-4-en-2-ol.
What is the SMILES notation for 1-[3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propoxy]-4-methylpent-4-en-2-ol?
The canonical SMILES for 1-[3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propoxy]-4-methylpent-4-en-2-ol is C=C(C)CC(O)COCCCS(C)(C)C(C)C.
What is the InChIKey of 1-[3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propoxy]-4-methylpent-4-en-2-ol?
The InChIKey is XALWBCDQYFRVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2S/c1-12(2)10-14(15)11-16-8-7-9-17(5,6)13(3)4/h13-15H,1,7-11H2,2-6H3.
What are the key properties of 1-[3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propoxy]-4-methylpent-4-en-2-ol?
1-[3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propoxy]-4-methylpent-4-en-2-ol has a molecular weight of 262.46 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propoxy]-4-methylpent-4-en-2-ol is sourced from PubChem (CID 167026574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).