5-chloro-2-hexyl-1,3-dithiane

C10H19ClS2 — CID 3036570

IUPAC5-chloro-2-hexyl-1,3-dithiane
SMILESCCCCCCC1SCC(Cl)CS1
InChIInChI=1S/C10H19ClS2/c1-2-3-4-5-6-10-12-7-9(11)8-13-10/h9-10H,2-8H2,1H3
InChIKeyGEJRPQZYIACPJN-UHFFFAOYSA-N
MW238.85 g/mol
LogP4.37
Rot. Bonds5

About 5-chloro-2-hexyl-1,3-dithiane

5-chloro-2-hexyl-1,3-dithiane (PubChem CID 3036570) has the molecular formula C10H19ClS2 and a molecular weight of 238.85 g/mol. Its IUPAC name is 5-chloro-2-hexyl-1,3-dithiane.

Molecular Properties

Compound Name5-chloro-2-hexyl-1,3-dithiane
PubChem CID3036570
Molecular FormulaC10H19ClS2
Molecular Weight238.85 g/mol
Exact Mass238.06
IUPAC Name5-chloro-2-hexyl-1,3-dithiane
SMILESCCCCCCC1SCC(Cl)CS1
InChIInChI=1S/C10H19ClS2/c1-2-3-4-5-6-10-12-7-9(11)8-13-10/h9-10H,2-8H2,1H3
InChIKeyGEJRPQZYIACPJN-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.85
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-pentyl-1,3-dithiolane
CID 87588710
2-tetradecyl-1,3,5-trithiane
CID 154127290
2-nonyl-1,3-dithiane
CID 577314
3-chloro-4-octylthiolane
CID 83191147
1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine
CID 88602089
2-nonylthietane
CID 21487379
(4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane
CID 11761237
2-heptadecyl-1-octadecyl-3-propylimidazolidine
CID 20661967
1-chloro-3-octylcycloheptane
CID 64508409
4-pentyl-1,3-dithiolane
CID 174302072
1,4-dihexylcyclohexane
CID 22947938
2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane
CID 3335424

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hexyl-1,3-dithiane?
The IUPAC name of 5-chloro-2-hexyl-1,3-dithiane (CID 3036570) is 5-chloro-2-hexyl-1,3-dithiane.
What is the SMILES notation for 5-chloro-2-hexyl-1,3-dithiane?
The canonical SMILES for 5-chloro-2-hexyl-1,3-dithiane is CCCCCCC1SCC(Cl)CS1.
What is the InChIKey of 5-chloro-2-hexyl-1,3-dithiane?
The InChIKey is GEJRPQZYIACPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClS2/c1-2-3-4-5-6-10-12-7-9(11)8-13-10/h9-10H,2-8H2,1H3.
What are the key properties of 5-chloro-2-hexyl-1,3-dithiane?
5-chloro-2-hexyl-1,3-dithiane has a molecular weight of 238.85 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hexyl-1,3-dithiane is sourced from PubChem (CID 3036570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).