1-chloro-8-methylsulfanyloctane

C9H19ClS — CID 22568237

IUPAC1-chloro-8-methylsulfanyloctane
SMILESCSCCCCCCCCCl
InChIInChI=1S/C9H19ClS/c1-11-9-7-5-3-2-4-6-8-10/h2-9H2,1H3
InChIKeyGJNBNDTWFDOTNA-UHFFFAOYSA-N
MW194.77 g/mol
LogP3.93
Rot. Bonds8

About 1-chloro-8-methylsulfanyloctane

1-chloro-8-methylsulfanyloctane (PubChem CID 22568237) has the molecular formula C9H19ClS and a molecular weight of 194.77 g/mol. Its IUPAC name is 1-chloro-8-methylsulfanyloctane.

Molecular Properties

Compound Name1-chloro-8-methylsulfanyloctane
PubChem CID22568237
Molecular FormulaC9H19ClS
Molecular Weight194.77 g/mol
Exact Mass194.09
IUPAC Name1-chloro-8-methylsulfanyloctane
SMILESCSCCCCCCCCCl
InChIInChI=1S/C9H19ClS/c1-11-9-7-5-3-2-4-6-8-10/h2-9H2,1H3
InChIKeyGJNBNDTWFDOTNA-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.77
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-8-methylsulfanyloctane?
The IUPAC name of 1-chloro-8-methylsulfanyloctane (CID 22568237) is 1-chloro-8-methylsulfanyloctane.
What is the SMILES notation for 1-chloro-8-methylsulfanyloctane?
The canonical SMILES for 1-chloro-8-methylsulfanyloctane is CSCCCCCCCCCl.
What is the InChIKey of 1-chloro-8-methylsulfanyloctane?
The InChIKey is GJNBNDTWFDOTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClS/c1-11-9-7-5-3-2-4-6-8-10/h2-9H2,1H3.
What are the key properties of 1-chloro-8-methylsulfanyloctane?
1-chloro-8-methylsulfanyloctane has a molecular weight of 194.77 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-8-methylsulfanyloctane is sourced from PubChem (CID 22568237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).