2-ethyl-2-methyl-6-methylidenenonane-1-thiol

C13H26S — CID 89062066

IUPAC2-ethyl-2-methyl-6-methylidenenonane-1-thiol
SMILESC=C(CCC)CCCC(C)(CC)CS
InChIInChI=1S/C13H26S/c1-5-8-12(3)9-7-10-13(4,6-2)11-14/h14H,3,5-11H2,1-2,4H3
InChIKeyVPVLSEXCTYRJQF-UHFFFAOYSA-N
MW214.42 g/mol
LogP4.86
Rot. Bonds8

About 2-ethyl-2-methyl-6-methylidenenonane-1-thiol

2-ethyl-2-methyl-6-methylidenenonane-1-thiol (PubChem CID 89062066) has the molecular formula C13H26S and a molecular weight of 214.42 g/mol. Its IUPAC name is 2-ethyl-2-methyl-6-methylidenenonane-1-thiol.

Molecular Properties

Compound Name2-ethyl-2-methyl-6-methylidenenonane-1-thiol
PubChem CID89062066
Molecular FormulaC13H26S
Molecular Weight214.42 g/mol
Exact Mass214.18
IUPAC Name2-ethyl-2-methyl-6-methylidenenonane-1-thiol
SMILESC=C(CCC)CCCC(C)(CC)CS
InChIInChI=1S/C13H26S/c1-5-8-12(3)9-7-10-13(4,6-2)11-14/h14H,3,5-11H2,1-2,4H3
InChIKeyVPVLSEXCTYRJQF-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-6-methylidenenonane-1-thiol?
The IUPAC name of 2-ethyl-2-methyl-6-methylidenenonane-1-thiol (CID 89062066) is 2-ethyl-2-methyl-6-methylidenenonane-1-thiol.
What is the SMILES notation for 2-ethyl-2-methyl-6-methylidenenonane-1-thiol?
The canonical SMILES for 2-ethyl-2-methyl-6-methylidenenonane-1-thiol is C=C(CCC)CCCC(C)(CC)CS.
What is the InChIKey of 2-ethyl-2-methyl-6-methylidenenonane-1-thiol?
The InChIKey is VPVLSEXCTYRJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S/c1-5-8-12(3)9-7-10-13(4,6-2)11-14/h14H,3,5-11H2,1-2,4H3.
What are the key properties of 2-ethyl-2-methyl-6-methylidenenonane-1-thiol?
2-ethyl-2-methyl-6-methylidenenonane-1-thiol has a molecular weight of 214.42 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-6-methylidenenonane-1-thiol is sourced from PubChem (CID 89062066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).