(Z)-3-octylsulfanylbut-2-en-1-ol

C12H24OS — CID 88619220

IUPAC(Z)-3-octylsulfanylbut-2-en-1-ol
SMILESCCCCCCCCS/C(C)=C\CO
InChIInChI=1S/C12H24OS/c1-3-4-5-6-7-8-11-14-12(2)9-10-13/h9,13H,3-8,10-11H2,1-2H3/b12-9-
InChIKeyDJHAAGLMHMJKDM-XFXZXTDPSA-N
MW216.39 g/mol
LogP3.98
Rot. Bonds9

About (Z)-3-octylsulfanylbut-2-en-1-ol

(Z)-3-octylsulfanylbut-2-en-1-ol (PubChem CID 88619220) has the molecular formula C12H24OS and a molecular weight of 216.39 g/mol. Its IUPAC name is (Z)-3-octylsulfanylbut-2-en-1-ol.

Molecular Properties

Compound Name(Z)-3-octylsulfanylbut-2-en-1-ol
PubChem CID88619220
Molecular FormulaC12H24OS
Molecular Weight216.39 g/mol
Exact Mass216.15
IUPAC Name(Z)-3-octylsulfanylbut-2-en-1-ol
SMILESCCCCCCCCS/C(C)=C\CO
InChIInChI=1S/C12H24OS/c1-3-4-5-6-7-8-11-14-12(2)9-10-13/h9,13H,3-8,10-11H2,1-2H3/b12-9-
InChIKeyDJHAAGLMHMJKDM-XFXZXTDPSA-N
XLogP3.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (Z)-3-octylsulfanylbut-2-en-1-ol?
The IUPAC name of (Z)-3-octylsulfanylbut-2-en-1-ol (CID 88619220) is (Z)-3-octylsulfanylbut-2-en-1-ol.
What is the SMILES notation for (Z)-3-octylsulfanylbut-2-en-1-ol?
The canonical SMILES for (Z)-3-octylsulfanylbut-2-en-1-ol is CCCCCCCCS/C(C)=C\CO.
What is the InChIKey of (Z)-3-octylsulfanylbut-2-en-1-ol?
The InChIKey is DJHAAGLMHMJKDM-XFXZXTDPSA-N. The full InChI is InChI=1S/C12H24OS/c1-3-4-5-6-7-8-11-14-12(2)9-10-13/h9,13H,3-8,10-11H2,1-2H3/b12-9-.
What are the key properties of (Z)-3-octylsulfanylbut-2-en-1-ol?
(Z)-3-octylsulfanylbut-2-en-1-ol has a molecular weight of 216.39 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-octylsulfanylbut-2-en-1-ol is sourced from PubChem (CID 88619220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).