2-(1-chloropentyl)-1,3-dithiane

C9H17ClS2 — CID 11806346

IUPAC2-(1-chloropentyl)-1,3-dithiane
SMILESCCCCC(Cl)C1SCCCS1
InChIInChI=1S/C9H17ClS2/c1-2-3-5-8(10)9-11-6-4-7-12-9/h8-9H,2-7H2,1H3
InChIKeyYXKNSUJWAVKZJV-UHFFFAOYSA-N
MW224.82 g/mol
LogP3.98
Rot. Bonds4

About 2-(1-chloropentyl)-1,3-dithiane

2-(1-chloropentyl)-1,3-dithiane (PubChem CID 11806346) has the molecular formula C9H17ClS2 and a molecular weight of 224.82 g/mol. Its IUPAC name is 2-(1-chloropentyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(1-chloropentyl)-1,3-dithiane
PubChem CID11806346
Molecular FormulaC9H17ClS2
Molecular Weight224.82 g/mol
Exact Mass224.05
IUPAC Name2-(1-chloropentyl)-1,3-dithiane
SMILESCCCCC(Cl)C1SCCCS1
InChIInChI=1S/C9H17ClS2/c1-2-3-5-8(10)9-11-6-4-7-12-9/h8-9H,2-7H2,1H3
InChIKeyYXKNSUJWAVKZJV-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.82
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloropentyl)-1,3-dithiane?
The IUPAC name of 2-(1-chloropentyl)-1,3-dithiane (CID 11806346) is 2-(1-chloropentyl)-1,3-dithiane.
What is the SMILES notation for 2-(1-chloropentyl)-1,3-dithiane?
The canonical SMILES for 2-(1-chloropentyl)-1,3-dithiane is CCCCC(Cl)C1SCCCS1.
What is the InChIKey of 2-(1-chloropentyl)-1,3-dithiane?
The InChIKey is YXKNSUJWAVKZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClS2/c1-2-3-5-8(10)9-11-6-4-7-12-9/h8-9H,2-7H2,1H3.
What are the key properties of 2-(1-chloropentyl)-1,3-dithiane?
2-(1-chloropentyl)-1,3-dithiane has a molecular weight of 224.82 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloropentyl)-1,3-dithiane is sourced from PubChem (CID 11806346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).