5-ethylheptane-1-thiol

C9H20S — CID 141457634

IUPAC5-ethylheptane-1-thiol
SMILESCCC(CC)CCCCS
InChIInChI=1S/C9H20S/c1-3-9(4-2)7-5-6-8-10/h9-10H,3-8H2,1-2H3
InChIKeyOUUBKGSHEDJDKO-UHFFFAOYSA-N
MW160.33 g/mol
LogP3.52
Rot. Bonds6

About 5-ethylheptane-1-thiol

5-ethylheptane-1-thiol (PubChem CID 141457634) has the molecular formula C9H20S and a molecular weight of 160.33 g/mol. Its IUPAC name is 5-ethylheptane-1-thiol.

Molecular Properties

Compound Name5-ethylheptane-1-thiol
PubChem CID141457634
Molecular FormulaC9H20S
Molecular Weight160.33 g/mol
Exact Mass160.13
IUPAC Name5-ethylheptane-1-thiol
SMILESCCC(CC)CCCCS
InChIInChI=1S/C9H20S/c1-3-9(4-2)7-5-6-8-10/h9-10H,3-8H2,1-2H3
InChIKeyOUUBKGSHEDJDKO-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.33
LogP ≤ 53.52
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

2-ethyloctane-1,8-dithiol
CID 122629942
6-ethyltetradecane-1-thiol
CID 57128537
7-ethylpentadecane-1-thiol
CID 57129147
3,7-diethylnonane
CID 22089120
5-propyloctane-1-thiol
CID 141457624
4-ethyldecane-1-thiol
CID 87200065
5-pentyldodecane-1-thiol
CID 57231870
5-butyltetradecane-1-thiol
CID 57296634
3-ethylicosane
CID 528487
3-ethylpentacosane
CID 22224239
3-ethyloctane;propane
CID 143682929
ethane;3-ethylundecane
CID 144815521

Frequently Asked Questions

What is the IUPAC name of 5-ethylheptane-1-thiol?
The IUPAC name of 5-ethylheptane-1-thiol (CID 141457634) is 5-ethylheptane-1-thiol.
What is the SMILES notation for 5-ethylheptane-1-thiol?
The canonical SMILES for 5-ethylheptane-1-thiol is CCC(CC)CCCCS.
What is the InChIKey of 5-ethylheptane-1-thiol?
The InChIKey is OUUBKGSHEDJDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S/c1-3-9(4-2)7-5-6-8-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 5-ethylheptane-1-thiol?
5-ethylheptane-1-thiol has a molecular weight of 160.33 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylheptane-1-thiol is sourced from PubChem (CID 141457634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).