3-chloro-4-octylthiolane

C12H23ClS — CID 83191147

IUPAC3-chloro-4-octylthiolane
SMILESCCCCCCCCC1CSCC1Cl
InChIInChI=1S/C12H23ClS/c1-2-3-4-5-6-7-8-11-9-14-10-12(11)13/h11-12H,2-10H2,1H3
InChIKeyFKABMCNPTWXNKO-UHFFFAOYSA-N
MW234.84 g/mol
LogP4.71
Rot. Bonds7

About 3-chloro-4-octylthiolane

3-chloro-4-octylthiolane (PubChem CID 83191147) has the molecular formula C12H23ClS and a molecular weight of 234.84 g/mol. Its IUPAC name is 3-chloro-4-octylthiolane.

Molecular Properties

Compound Name3-chloro-4-octylthiolane
PubChem CID83191147
Molecular FormulaC12H23ClS
Molecular Weight234.84 g/mol
Exact Mass234.12
IUPAC Name3-chloro-4-octylthiolane
SMILESCCCCCCCCC1CSCC1Cl
InChIInChI=1S/C12H23ClS/c1-2-3-4-5-6-7-8-11-9-14-10-12(11)13/h11-12H,2-10H2,1H3
InChIKeyFKABMCNPTWXNKO-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.84
LogP ≤ 54.71
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'}

Analyze 3-chloro-4-octylthiolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nonylthiolan-3-amine
CID 83196598
4-octyl-N-propylthiolan-3-amine
CID 83196109
1-hexyl-2-undecylcyclopropane
CID 58049498
1,2-dioctylcyclopropane
CID 21337627
4-butylthiolan-3-ol
CID 83190040
5-chloro-2-hexyl-1,3-dithiane
CID 3036570
1-propyl-2-undecylcyclopropane
CID 123636027
1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-methyl-2-pentadecylcyclopropane
CID 54385825
1-heptyl-2-pentylcyclopentane
CID 102061725
4-butyl-N-methylthiolan-3-amine
CID 83195974

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-octylthiolane?
The IUPAC name of 3-chloro-4-octylthiolane (CID 83191147) is 3-chloro-4-octylthiolane.
What is the SMILES notation for 3-chloro-4-octylthiolane?
The canonical SMILES for 3-chloro-4-octylthiolane is CCCCCCCCC1CSCC1Cl.
What is the InChIKey of 3-chloro-4-octylthiolane?
The InChIKey is FKABMCNPTWXNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClS/c1-2-3-4-5-6-7-8-11-9-14-10-12(11)13/h11-12H,2-10H2,1H3.
What are the key properties of 3-chloro-4-octylthiolane?
3-chloro-4-octylthiolane has a molecular weight of 234.84 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-octylthiolane is sourced from PubChem (CID 83191147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).