2-(3-chloropropyl)thiolane-2-carbaldehyde

C8H13ClOS — CID 131231202

IUPAC2-(3-chloropropyl)thiolane-2-carbaldehyde
SMILESO=CC1(CCCCl)CCCS1
InChIInChI=1S/C8H13ClOS/c9-5-1-3-8(7-10)4-2-6-11-8/h7H,1-6H2
InChIKeyHIYJMBOGQBSVSP-UHFFFAOYSA-N
MW192.71 g/mol
LogP2.47
Rot. Bonds4

About 2-(3-chloropropyl)thiolane-2-carbaldehyde

2-(3-chloropropyl)thiolane-2-carbaldehyde (PubChem CID 131231202) has the molecular formula C8H13ClOS and a molecular weight of 192.71 g/mol. Its IUPAC name is 2-(3-chloropropyl)thiolane-2-carbaldehyde.

Molecular Properties

Compound Name2-(3-chloropropyl)thiolane-2-carbaldehyde
PubChem CID131231202
Molecular FormulaC8H13ClOS
Molecular Weight192.71 g/mol
Exact Mass192.04
IUPAC Name2-(3-chloropropyl)thiolane-2-carbaldehyde
SMILESO=CC1(CCCCl)CCCS1
InChIInChI=1S/C8H13ClOS/c9-5-1-3-8(7-10)4-2-6-11-8/h7H,1-6H2
InChIKeyHIYJMBOGQBSVSP-UHFFFAOYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.71
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)thiolane-2-carbaldehyde?
The IUPAC name of 2-(3-chloropropyl)thiolane-2-carbaldehyde (CID 131231202) is 2-(3-chloropropyl)thiolane-2-carbaldehyde.
What is the SMILES notation for 2-(3-chloropropyl)thiolane-2-carbaldehyde?
The canonical SMILES for 2-(3-chloropropyl)thiolane-2-carbaldehyde is O=CC1(CCCCl)CCCS1.
What is the InChIKey of 2-(3-chloropropyl)thiolane-2-carbaldehyde?
The InChIKey is HIYJMBOGQBSVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClOS/c9-5-1-3-8(7-10)4-2-6-11-8/h7H,1-6H2.
What are the key properties of 2-(3-chloropropyl)thiolane-2-carbaldehyde?
2-(3-chloropropyl)thiolane-2-carbaldehyde has a molecular weight of 192.71 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)thiolane-2-carbaldehyde is sourced from PubChem (CID 131231202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).