5-propyloctane-1-thiol

C11H24S — CID 141457624

IUPAC5-propyloctane-1-thiol
SMILESCCCC(CCC)CCCCS
InChIInChI=1S/C11H24S/c1-3-7-11(8-4-2)9-5-6-10-12/h11-12H,3-10H2,1-2H3
InChIKeyBCPXJCUWXYQEBO-UHFFFAOYSA-N
MW188.38 g/mol
LogP4.30
Rot. Bonds8

About 5-propyloctane-1-thiol

5-propyloctane-1-thiol (PubChem CID 141457624) has the molecular formula C11H24S and a molecular weight of 188.38 g/mol. Its IUPAC name is 5-propyloctane-1-thiol.

Molecular Properties

Compound Name5-propyloctane-1-thiol
PubChem CID141457624
Molecular FormulaC11H24S
Molecular Weight188.38 g/mol
Exact Mass188.16
IUPAC Name5-propyloctane-1-thiol
SMILESCCCC(CCC)CCCCS
InChIInChI=1S/C11H24S/c1-3-7-11(8-4-2)9-5-6-10-12/h11-12H,3-10H2,1-2H3
InChIKeyBCPXJCUWXYQEBO-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.38
LogP ≤ 54.30
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

5-pentyldodecane-1-thiol
CID 57231870
5-butyltetradecane-1-thiol
CID 57296634
2-octyl-6-propylnonane-1,9-dithiol
CID 175780572
5-ethylheptane-1-thiol
CID 141457634
5,9-dibutyl-13-propylheptadecane
CID 58862392
3-nonylhexane-1,6-dithiol
CID 88810503
6-ethyltetradecane-1-thiol
CID 57128537
7-ethylpentadecane-1-thiol
CID 57129147
6-propyltetracosane
CID 91039357
16-propylhexatriacontane
CID 91313942
13-propylheptacosane
CID 90872787
13-propylpentacosane
CID 21183364

Frequently Asked Questions

What is the IUPAC name of 5-propyloctane-1-thiol?
The IUPAC name of 5-propyloctane-1-thiol (CID 141457624) is 5-propyloctane-1-thiol.
What is the SMILES notation for 5-propyloctane-1-thiol?
The canonical SMILES for 5-propyloctane-1-thiol is CCCC(CCC)CCCCS.
What is the InChIKey of 5-propyloctane-1-thiol?
The InChIKey is BCPXJCUWXYQEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24S/c1-3-7-11(8-4-2)9-5-6-10-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 5-propyloctane-1-thiol?
5-propyloctane-1-thiol has a molecular weight of 188.38 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyloctane-1-thiol is sourced from PubChem (CID 141457624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).