8-chlorononane-1-thiol

C9H19ClS — CID 22623746

IUPAC8-chlorononane-1-thiol
SMILESCC(Cl)CCCCCCCS
InChIInChI=1S/C9H19ClS/c1-9(10)7-5-3-2-4-6-8-11/h9,11H,2-8H2,1H3
InChIKeyWWOUSDBSVXCNHJ-UHFFFAOYSA-N
MW194.77 g/mol
LogP3.88
Rot. Bonds7

About 8-chlorononane-1-thiol

8-chlorononane-1-thiol (PubChem CID 22623746) has the molecular formula C9H19ClS and a molecular weight of 194.77 g/mol. Its IUPAC name is 8-chlorononane-1-thiol.

Molecular Properties

Compound Name8-chlorononane-1-thiol
PubChem CID22623746
Molecular FormulaC9H19ClS
Molecular Weight194.77 g/mol
Exact Mass194.09
IUPAC Name8-chlorononane-1-thiol
SMILESCC(Cl)CCCCCCCS
InChIInChI=1S/C9H19ClS/c1-9(10)7-5-3-2-4-6-8-11/h9,11H,2-8H2,1H3
InChIKeyWWOUSDBSVXCNHJ-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.77
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chlorononane-1-thiol?
The IUPAC name of 8-chlorononane-1-thiol (CID 22623746) is 8-chlorononane-1-thiol.
What is the SMILES notation for 8-chlorononane-1-thiol?
The canonical SMILES for 8-chlorononane-1-thiol is CC(Cl)CCCCCCCS.
What is the InChIKey of 8-chlorononane-1-thiol?
The InChIKey is WWOUSDBSVXCNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClS/c1-9(10)7-5-3-2-4-6-8-11/h9,11H,2-8H2,1H3.
What are the key properties of 8-chlorononane-1-thiol?
8-chlorononane-1-thiol has a molecular weight of 194.77 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chlorononane-1-thiol is sourced from PubChem (CID 22623746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).