iron;octane-1-thiol

C8H18FeS — CID 174785470

IUPACiron;octane-1-thiol
SMILESCCCCCCCCS.[Fe]
InChIInChI=1S/C8H18S.Fe/c1-2-3-4-5-6-7-8-9;/h9H,2-8H2,1H3;
InChIKeyFZMIHOWPGDTQNQ-UHFFFAOYSA-N
MW202.14 g/mol
LogP3.27
Rot. Bonds6

About iron;octane-1-thiol

iron;octane-1-thiol (PubChem CID 174785470) has the molecular formula C8H18FeS and a molecular weight of 202.14 g/mol. Its IUPAC name is iron;octane-1-thiol.

Molecular Properties

Compound Nameiron;octane-1-thiol
PubChem CID174785470
Molecular FormulaC8H18FeS
Molecular Weight202.14 g/mol
Exact Mass202.05
IUPAC Nameiron;octane-1-thiol
SMILESCCCCCCCCS.[Fe]
InChIInChI=1S/C8H18S.Fe/c1-2-3-4-5-6-7-8-9;/h9H,2-8H2,1H3;
InChIKeyFZMIHOWPGDTQNQ-UHFFFAOYSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.14
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

decane-1-thiol
CID 8917
octadecane-1-thiol;octane-1-thiol
CID 158706451
decane-1-thiol;undecane-1-thiol
CID 174806736
dodecane-1-thiol
CID 8195
dodecane-1-thiol;palladium
CID 174472866
bis(octadecane-1-thiol);zinc
CID 87094547
bis(dodecane-1-thiol);zinc
CID 87094417
cobalt;dodecane-1-thiol
CID 158588427
CID 160700659
CID 160700659
dodecane-1-thiol;methanol
CID 160961310
potassium;dodecane-1-thiol;hydride
CID 173164517
bis(pentane-1-thiol);zinc
CID 87496779

Frequently Asked Questions

What is the IUPAC name of iron;octane-1-thiol?
The IUPAC name of iron;octane-1-thiol (CID 174785470) is iron;octane-1-thiol.
What is the SMILES notation for iron;octane-1-thiol?
The canonical SMILES for iron;octane-1-thiol is CCCCCCCCS.[Fe].
What is the InChIKey of iron;octane-1-thiol?
The InChIKey is FZMIHOWPGDTQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S.Fe/c1-2-3-4-5-6-7-8-9;/h9H,2-8H2,1H3;.
What are the key properties of iron;octane-1-thiol?
iron;octane-1-thiol has a molecular weight of 202.14 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iron;octane-1-thiol is sourced from PubChem (CID 174785470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).