chloromethylsulfanyl propanoate

C4H7ClO2S — CID 174530983

IUPACchloromethylsulfanyl propanoate
SMILESCCC(=O)OSCCl
InChIInChI=1S/C4H7ClO2S/c1-2-4(6)7-8-3-5/h2-3H2,1H3
InChIKeyHLMPZKNBSCUOHC-UHFFFAOYSA-N
MW154.62 g/mol
LogP1.78
Rot. Bonds3

About chloromethylsulfanyl propanoate

chloromethylsulfanyl propanoate (PubChem CID 174530983) has the molecular formula C4H7ClO2S and a molecular weight of 154.62 g/mol. Its IUPAC name is chloromethylsulfanyl propanoate.

Molecular Properties

Compound Namechloromethylsulfanyl propanoate
PubChem CID174530983
Molecular FormulaC4H7ClO2S
Molecular Weight154.62 g/mol
Exact Mass153.99
IUPAC Namechloromethylsulfanyl propanoate
SMILESCCC(=O)OSCCl
InChIInChI=1S/C4H7ClO2S/c1-2-4(6)7-8-3-5/h2-3H2,1H3
InChIKeyHLMPZKNBSCUOHC-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.62
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

triacontylsulfanyl propanoate
CID 87702124
propanoyl (113C)propanoate
CID 91179573
butan-2-ylsulfanyl propanoate
CID 57189829
[chloromethyl(propanoyloxy)silyl] propanoate
CID 123202742
ethyl propanoate;titanium(4+);tetrachloride
CID 173205872
CID 91279808
CID 91279808
methyl propanoate;trichlorostannane
CID 174538862
CID 87773794
CID 87773794
methyl propanoate;dihydrochloride
CID 140968159
propanoyloxy-λ2-stannane
CID 173456890
CID 59894625
CID 59894625
dipropanoyl butanedioate
CID 146216618

Frequently Asked Questions

What is the IUPAC name of chloromethylsulfanyl propanoate?
The IUPAC name of chloromethylsulfanyl propanoate (CID 174530983) is chloromethylsulfanyl propanoate.
What is the SMILES notation for chloromethylsulfanyl propanoate?
The canonical SMILES for chloromethylsulfanyl propanoate is CCC(=O)OSCCl.
What is the InChIKey of chloromethylsulfanyl propanoate?
The InChIKey is HLMPZKNBSCUOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO2S/c1-2-4(6)7-8-3-5/h2-3H2,1H3.
What are the key properties of chloromethylsulfanyl propanoate?
chloromethylsulfanyl propanoate has a molecular weight of 154.62 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethylsulfanyl propanoate is sourced from PubChem (CID 174530983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).