(E)-4-octylsulfanylbut-2-en-1-ol

C12H24OS — CID 59475652

IUPAC(E)-4-octylsulfanylbut-2-en-1-ol
SMILESCCCCCCCCSC/C=C/CO
InChIInChI=1S/C12H24OS/c1-2-3-4-5-6-8-11-14-12-9-7-10-13/h7,9,13H,2-6,8,10-12H2,1H3/b9-7+
InChIKeyDXPUBETYSGCNRG-VQHVLOKHSA-N
MW216.39 g/mol
LogP3.63
Rot. Bonds10

About (E)-4-octylsulfanylbut-2-en-1-ol

(E)-4-octylsulfanylbut-2-en-1-ol (PubChem CID 59475652) has the molecular formula C12H24OS and a molecular weight of 216.39 g/mol. Its IUPAC name is (E)-4-octylsulfanylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-octylsulfanylbut-2-en-1-ol
PubChem CID59475652
Molecular FormulaC12H24OS
Molecular Weight216.39 g/mol
Exact Mass216.15
IUPAC Name(E)-4-octylsulfanylbut-2-en-1-ol
SMILESCCCCCCCCSC/C=C/CO
InChIInChI=1S/C12H24OS/c1-2-3-4-5-6-8-11-14-12-9-7-10-13/h7,9,13H,2-6,8,10-12H2,1H3/b9-7+
InChIKeyDXPUBETYSGCNRG-VQHVLOKHSA-N
XLogP3.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 53.63
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 (E)-4-octylsulfanylbut-2-en-1-ol?
The IUPAC name of (E)-4-octylsulfanylbut-2-en-1-ol (CID 59475652) is (E)-4-octylsulfanylbut-2-en-1-ol.
What is the SMILES notation for (E)-4-octylsulfanylbut-2-en-1-ol?
The canonical SMILES for (E)-4-octylsulfanylbut-2-en-1-ol is CCCCCCCCSC/C=C/CO.
What is the InChIKey of (E)-4-octylsulfanylbut-2-en-1-ol?
The InChIKey is DXPUBETYSGCNRG-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H24OS/c1-2-3-4-5-6-8-11-14-12-9-7-10-13/h7,9,13H,2-6,8,10-12H2,1H3/b9-7+.
What are the key properties of (E)-4-octylsulfanylbut-2-en-1-ol?
(E)-4-octylsulfanylbut-2-en-1-ol has a molecular weight of 216.39 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-octylsulfanylbut-2-en-1-ol is sourced from PubChem (CID 59475652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).