4-ethylheptane-4-thiol

C9H20S — CID 12550507

IUPAC4-ethylheptane-4-thiol
SMILESCCCC(S)(CC)CCC
InChIInChI=1S/C9H20S/c1-4-7-9(10,6-3)8-5-2/h10H,4-8H2,1-3H3
InChIKeyZBTQHPYPIOYEIB-UHFFFAOYSA-N
MW160.33 g/mol
LogP3.67
Rot. Bonds5

About 4-ethylheptane-4-thiol

4-ethylheptane-4-thiol (PubChem CID 12550507) has the molecular formula C9H20S and a molecular weight of 160.33 g/mol. Its IUPAC name is 4-ethylheptane-4-thiol.

Molecular Properties

Compound Name4-ethylheptane-4-thiol
PubChem CID12550507
Molecular FormulaC9H20S
Molecular Weight160.33 g/mol
Exact Mass160.13
IUPAC Name4-ethylheptane-4-thiol
SMILESCCCC(S)(CC)CCC
InChIInChI=1S/C9H20S/c1-4-7-9(10,6-3)8-5-2/h10H,4-8H2,1-3H3
InChIKeyZBTQHPYPIOYEIB-UHFFFAOYSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylheptane-4-thiol?
The IUPAC name of 4-ethylheptane-4-thiol (CID 12550507) is 4-ethylheptane-4-thiol.
What is the SMILES notation for 4-ethylheptane-4-thiol?
The canonical SMILES for 4-ethylheptane-4-thiol is CCCC(S)(CC)CCC.
What is the InChIKey of 4-ethylheptane-4-thiol?
The InChIKey is ZBTQHPYPIOYEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S/c1-4-7-9(10,6-3)8-5-2/h10H,4-8H2,1-3H3.
What are the key properties of 4-ethylheptane-4-thiol?
4-ethylheptane-4-thiol has a molecular weight of 160.33 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylheptane-4-thiol is sourced from PubChem (CID 12550507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).