butyl 2-chloroethanesulfinate

C6H13ClO2S — CID 13079871

IUPACbutyl 2-chloroethanesulfinate
SMILESCCCCOS(=O)CCCl
InChIInChI=1S/C6H13ClO2S/c1-2-3-5-9-10(8)6-4-7/h2-6H2,1H3
InChIKeyYYHLBTHZFWSZLD-UHFFFAOYSA-N
MW184.69 g/mol
LogP1.71
Rot. Bonds6

About butyl 2-chloroethanesulfinate

butyl 2-chloroethanesulfinate (PubChem CID 13079871) has the molecular formula C6H13ClO2S and a molecular weight of 184.69 g/mol. Its IUPAC name is butyl 2-chloroethanesulfinate.

Molecular Properties

Compound Namebutyl 2-chloroethanesulfinate
PubChem CID13079871
Molecular FormulaC6H13ClO2S
Molecular Weight184.69 g/mol
Exact Mass184.03
IUPAC Namebutyl 2-chloroethanesulfinate
SMILESCCCCOS(=O)CCCl
InChIInChI=1S/C6H13ClO2S/c1-2-3-5-9-10(8)6-4-7/h2-6H2,1H3
InChIKeyYYHLBTHZFWSZLD-UHFFFAOYSA-N
XLogP1.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.69
LogP ≤ 51.71
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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Frequently Asked Questions

What is the IUPAC name of butyl 2-chloroethanesulfinate?
The IUPAC name of butyl 2-chloroethanesulfinate (CID 13079871) is butyl 2-chloroethanesulfinate.
What is the SMILES notation for butyl 2-chloroethanesulfinate?
The canonical SMILES for butyl 2-chloroethanesulfinate is CCCCOS(=O)CCCl.
What is the InChIKey of butyl 2-chloroethanesulfinate?
The InChIKey is YYHLBTHZFWSZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO2S/c1-2-3-5-9-10(8)6-4-7/h2-6H2,1H3.
What are the key properties of butyl 2-chloroethanesulfinate?
butyl 2-chloroethanesulfinate has a molecular weight of 184.69 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-chloroethanesulfinate is sourced from PubChem (CID 13079871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).