6-ethylundecane-2-thiol

C13H28S — CID 90847746

IUPAC6-ethylundecane-2-thiol
SMILESCCCCCC(CC)CCCC(C)S
InChIInChI=1S/C13H28S/c1-4-6-7-10-13(5-2)11-8-9-12(3)14/h12-14H,4-11H2,1-3H3
InChIKeyPLSKYSYLDWHHKS-UHFFFAOYSA-N
MW216.43 g/mol
LogP5.08
Rot. Bonds9

About 6-ethylundecane-2-thiol

6-ethylundecane-2-thiol (PubChem CID 90847746) has the molecular formula C13H28S and a molecular weight of 216.43 g/mol. Its IUPAC name is 6-ethylundecane-2-thiol.

Molecular Properties

Compound Name6-ethylundecane-2-thiol
PubChem CID90847746
Molecular FormulaC13H28S
Molecular Weight216.43 g/mol
Exact Mass216.19
IUPAC Name6-ethylundecane-2-thiol
SMILESCCCCCC(CC)CCCC(C)S
InChIInChI=1S/C13H28S/c1-4-6-7-10-13(5-2)11-8-9-12(3)14/h12-14H,4-11H2,1-3H3
InChIKeyPLSKYSYLDWHHKS-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500216.43
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

12-ethylhentriacontane
CID 91805956
15-ethyltetratriacontane
CID 23358557
7-ethyltetracosane
CID 22223872
7-ethyltetradecane
CID 529902
6-ethyltetradecane-1-thiol
CID 57128537
19-ethyl-15-methyltetratriacontane
CID 123150994
7-ethylpentadecane-1-thiol
CID 57129147
4-ethyldecane-1-thiol
CID 87200065
7-ethyltridecane;methane
CID 158982306
3,6-diethylundecane
CID 22051817
15,19-didecyl-11-ethyl-23-methyltritriacontane
CID 175146840
13-ethyl-16-methyltriacontane
CID 123421227

Frequently Asked Questions

What is the IUPAC name of 6-ethylundecane-2-thiol?
The IUPAC name of 6-ethylundecane-2-thiol (CID 90847746) is 6-ethylundecane-2-thiol.
What is the SMILES notation for 6-ethylundecane-2-thiol?
The canonical SMILES for 6-ethylundecane-2-thiol is CCCCCC(CC)CCCC(C)S.
What is the InChIKey of 6-ethylundecane-2-thiol?
The InChIKey is PLSKYSYLDWHHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28S/c1-4-6-7-10-13(5-2)11-8-9-12(3)14/h12-14H,4-11H2,1-3H3.
What are the key properties of 6-ethylundecane-2-thiol?
6-ethylundecane-2-thiol has a molecular weight of 216.43 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylundecane-2-thiol is sourced from PubChem (CID 90847746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).