2-methyloct-5-ene-2-thiol

C9H18S — CID 123577373

IUPAC2-methyloct-5-ene-2-thiol
SMILESCCC=CCCC(C)(C)S
InChIInChI=1S/C9H18S/c1-4-5-6-7-8-9(2,3)10/h5-6,10H,4,7-8H2,1-3H3
InChIKeyCGBIBURZLCZIEK-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.44
Rot. Bonds4

About 2-methyloct-5-ene-2-thiol

2-methyloct-5-ene-2-thiol (PubChem CID 123577373) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 2-methyloct-5-ene-2-thiol.

Molecular Properties

Compound Name2-methyloct-5-ene-2-thiol
PubChem CID123577373
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name2-methyloct-5-ene-2-thiol
SMILESCCC=CCCC(C)(C)S
InChIInChI=1S/C9H18S/c1-4-5-6-7-8-9(2,3)10/h5-6,10H,4,7-8H2,1-3H3
InChIKeyCGBIBURZLCZIEK-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.44
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-methyloct-5-ene-2-thiol?
The IUPAC name of 2-methyloct-5-ene-2-thiol (CID 123577373) is 2-methyloct-5-ene-2-thiol.
What is the SMILES notation for 2-methyloct-5-ene-2-thiol?
The canonical SMILES for 2-methyloct-5-ene-2-thiol is CCC=CCCC(C)(C)S.
What is the InChIKey of 2-methyloct-5-ene-2-thiol?
The InChIKey is CGBIBURZLCZIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-4-5-6-7-8-9(2,3)10/h5-6,10H,4,7-8H2,1-3H3.
What are the key properties of 2-methyloct-5-ene-2-thiol?
2-methyloct-5-ene-2-thiol has a molecular weight of 158.31 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloct-5-ene-2-thiol is sourced from PubChem (CID 123577373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).