(E)-3-dodecylsulfanylprop-1-en-1-ol

C15H30OS — CID 102222774

IUPAC(E)-3-dodecylsulfanylprop-1-en-1-ol
SMILESCCCCCCCCCCCCSC/C=C/O
InChIInChI=1S/C15H30OS/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h12-13,16H,2-11,14-15H2,1H3/b13-12+
InChIKeyVGLBCXDQGDEDTH-OUKQBFOZSA-N
MW258.47 g/mol
LogP5.71
Rot. Bonds13

About (E)-3-dodecylsulfanylprop-1-en-1-ol

(E)-3-dodecylsulfanylprop-1-en-1-ol (PubChem CID 102222774) has the molecular formula C15H30OS and a molecular weight of 258.47 g/mol. Its IUPAC name is (E)-3-dodecylsulfanylprop-1-en-1-ol.

Molecular Properties

Compound Name(E)-3-dodecylsulfanylprop-1-en-1-ol
PubChem CID102222774
Molecular FormulaC15H30OS
Molecular Weight258.47 g/mol
Exact Mass258.20
IUPAC Name(E)-3-dodecylsulfanylprop-1-en-1-ol
SMILESCCCCCCCCCCCCSC/C=C/O
InChIInChI=1S/C15H30OS/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h12-13,16H,2-11,14-15H2,1H3/b13-12+
InChIKeyVGLBCXDQGDEDTH-OUKQBFOZSA-N
XLogP5.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.47
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxyethenyl n-octyl sulfide
CID 129736622
2-Dodecylsulfanylprop-2-en-1-ol
CID 11149597
(E)-3-octylsulfanylbut-2-en-1-ol
CID 19843655
3-Octylsulfanylbut-2-en-1-ol
CID 53763022
3-Hexylthio-2-propenol
CID 54232710
3-Heptylsulfanyl-2-methylprop-1-en-1-ol
CID 59116658
(E)-4-octylsulfanylbut-2-en-1-ol
CID 59475652
4-Octylsulfanylbut-2-en-1-ol
CID 72302556
8-Prop-2-enylsulfanyloctan-4-ol
CID 87533158
1-Prop-2-enylsulfanyloctan-1-ol
CID 87630275
(Z)-3-octylsulfanylbut-2-en-1-ol
CID 88619220
(E)-2-dodecylsulfanylethenol
CID 89350404

Frequently Asked Questions

What is the IUPAC name of (E)-3-dodecylsulfanylprop-1-en-1-ol?
The IUPAC name of (E)-3-dodecylsulfanylprop-1-en-1-ol (CID 102222774) is (E)-3-dodecylsulfanylprop-1-en-1-ol.
What is the SMILES notation for (E)-3-dodecylsulfanylprop-1-en-1-ol?
The canonical SMILES for (E)-3-dodecylsulfanylprop-1-en-1-ol is CCCCCCCCCCCCSC/C=C/O.
What is the InChIKey of (E)-3-dodecylsulfanylprop-1-en-1-ol?
The InChIKey is VGLBCXDQGDEDTH-OUKQBFOZSA-N. The full InChI is InChI=1S/C15H30OS/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h12-13,16H,2-11,14-15H2,1H3/b13-12+.
What are the key properties of (E)-3-dodecylsulfanylprop-1-en-1-ol?
(E)-3-dodecylsulfanylprop-1-en-1-ol has a molecular weight of 258.47 g/mol, XLogP of 5.71, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-dodecylsulfanylprop-1-en-1-ol is sourced from PubChem (CID 102222774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).