1-dodecylsulfanylprop-2-en-1-ol

C15H30OS — CID 142703729

IUPAC1-dodecylsulfanylprop-2-en-1-ol
SMILESC=CC(O)SCCCCCCCCCCCC
InChIInChI=1S/C15H30OS/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h4,15-16H,2-3,5-14H2,1H3
InChIKeyMBUNQTFFCXEDLF-UHFFFAOYSA-N
MW258.47 g/mol
LogP5.14
Rot. Bonds13

About 1-dodecylsulfanylprop-2-en-1-ol

1-dodecylsulfanylprop-2-en-1-ol (PubChem CID 142703729) has the molecular formula C15H30OS and a molecular weight of 258.47 g/mol. Its IUPAC name is 1-dodecylsulfanylprop-2-en-1-ol.

Molecular Properties

Compound Name1-dodecylsulfanylprop-2-en-1-ol
PubChem CID142703729
Molecular FormulaC15H30OS
Molecular Weight258.47 g/mol
Exact Mass258.20
IUPAC Name1-dodecylsulfanylprop-2-en-1-ol
SMILESC=CC(O)SCCCCCCCCCCCC
InChIInChI=1S/C15H30OS/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h4,15-16H,2-3,5-14H2,1H3
InChIKeyMBUNQTFFCXEDLF-UHFFFAOYSA-N
XLogP5.14
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 ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxyethenyl n-octyl sulfide
CID 129736622
1-Dodecylsulfanylbut-3-en-2-ol
CID 458294
1-Hexadecylsulfanylbut-3-en-2-ol
CID 458295
(2E)-2-octylthiohex-2-en-4-yne-1,6-diol
CID 5762032
2-Pentylsulfanylprop-2-en-1-ol
CID 13331386
(Z)-3-pentylsulfanylprop-2-en-1-ol
CID 13331402
(Z)-3-cyclohexylsulfanylprop-2-en-1-ol
CID 13331410
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
(E)-4-octylsulfanylbut-2-en-1-ol
CID 59475652

Frequently Asked Questions

What is the IUPAC name of 1-dodecylsulfanylprop-2-en-1-ol?
The IUPAC name of 1-dodecylsulfanylprop-2-en-1-ol (CID 142703729) is 1-dodecylsulfanylprop-2-en-1-ol.
What is the SMILES notation for 1-dodecylsulfanylprop-2-en-1-ol?
The canonical SMILES for 1-dodecylsulfanylprop-2-en-1-ol is C=CC(O)SCCCCCCCCCCCC.
What is the InChIKey of 1-dodecylsulfanylprop-2-en-1-ol?
The InChIKey is MBUNQTFFCXEDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30OS/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h4,15-16H,2-3,5-14H2,1H3.
What are the key properties of 1-dodecylsulfanylprop-2-en-1-ol?
1-dodecylsulfanylprop-2-en-1-ol has a molecular weight of 258.47 g/mol, XLogP of 5.14, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylsulfanylprop-2-en-1-ol is sourced from PubChem (CID 142703729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).