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

C7H13ClS2 — CID 11084792

IUPAC2-(3-chloropropyl)-1,3-dithiane
SMILESClCCCC1SCCCS1
InChIInChI=1S/C7H13ClS2/c8-4-1-3-7-9-5-2-6-10-7/h7H,1-6H2
InChIKeyUXKWGGUHRJVYEZ-UHFFFAOYSA-N
MW196.77 g/mol
LogP3.20
Rot. Bonds3

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

2-(3-chloropropyl)-1,3-dithiane (PubChem CID 11084792) has the molecular formula C7H13ClS2 and a molecular weight of 196.77 g/mol. Its IUPAC name is 2-(3-chloropropyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(3-chloropropyl)-1,3-dithiane
PubChem CID11084792
Molecular FormulaC7H13ClS2
Molecular Weight196.77 g/mol
Exact Mass196.01
IUPAC Name2-(3-chloropropyl)-1,3-dithiane
SMILESClCCCC1SCCCS1
InChIInChI=1S/C7H13ClS2/c8-4-1-3-7-9-5-2-6-10-7/h7H,1-6H2
InChIKeyUXKWGGUHRJVYEZ-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.77
LogP ≤ 53.20
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-(3-chloropropyl)-1,3-dithiane?
The IUPAC name of 2-(3-chloropropyl)-1,3-dithiane (CID 11084792) is 2-(3-chloropropyl)-1,3-dithiane.
What is the SMILES notation for 2-(3-chloropropyl)-1,3-dithiane?
The canonical SMILES for 2-(3-chloropropyl)-1,3-dithiane is ClCCCC1SCCCS1.
What is the InChIKey of 2-(3-chloropropyl)-1,3-dithiane?
The InChIKey is UXKWGGUHRJVYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClS2/c8-4-1-3-7-9-5-2-6-10-7/h7H,1-6H2.
What are the key properties of 2-(3-chloropropyl)-1,3-dithiane?
2-(3-chloropropyl)-1,3-dithiane has a molecular weight of 196.77 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-1,3-dithiane is sourced from PubChem (CID 11084792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).