chloromethylsulfanylmethyl acetate

C4H7ClO2S — CID 15354423

IUPACchloromethylsulfanylmethyl acetate
SMILESCC(=O)OCSCCl
InChIInChI=1S/C4H7ClO2S/c1-4(6)7-3-8-2-5/h2-3H2,1H3
InChIKeyCKYSQKOLEKNGBI-UHFFFAOYSA-N
MW154.62 g/mol
LogP1.44
Rot. Bonds3

About chloromethylsulfanylmethyl acetate

chloromethylsulfanylmethyl acetate (PubChem CID 15354423) has the molecular formula C4H7ClO2S and a molecular weight of 154.62 g/mol. Its IUPAC name is chloromethylsulfanylmethyl acetate.

Molecular Properties

Compound Namechloromethylsulfanylmethyl acetate
PubChem CID15354423
Molecular FormulaC4H7ClO2S
Molecular Weight154.62 g/mol
Exact Mass153.99
IUPAC Namechloromethylsulfanylmethyl acetate
SMILESCC(=O)OCSCCl
InChIInChI=1S/C4H7ClO2S/c1-4(6)7-3-8-2-5/h2-3H2,1H3
InChIKeyCKYSQKOLEKNGBI-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

acetyloxymethylsulfanylmethoxymethylsulfanylmethyl acetate
CID 19748395
2-(chloromethylsulfanyl)ethyl acetate
CID 12899610
chloromethyl acetate;indigane
CID 174459723
(dichloromethane);ethyl acetate
CID 173005314
nonadecakis(dichloromethane);ethyl acetate
CID 172996515
(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
dichloromethane;ethane;ethyl acetate
CID 174366150
2-oxopropyl acetate;bis(vanadium)
CID 175077929
methanol;2-oxopropyl acetate
CID 174729097
(4-chloro-2-methylidenebutyl) acetate
CID 121433426
benzene;dichloromethane;ethyl acetate
CID 160802901
3-chloropropyl acetate;phosphane
CID 88684700

Frequently Asked Questions

What is the IUPAC name of chloromethylsulfanylmethyl acetate?
The IUPAC name of chloromethylsulfanylmethyl acetate (CID 15354423) is chloromethylsulfanylmethyl acetate.
What is the SMILES notation for chloromethylsulfanylmethyl acetate?
The canonical SMILES for chloromethylsulfanylmethyl acetate is CC(=O)OCSCCl.
What is the InChIKey of chloromethylsulfanylmethyl acetate?
The InChIKey is CKYSQKOLEKNGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO2S/c1-4(6)7-3-8-2-5/h2-3H2,1H3.
What are the key properties of chloromethylsulfanylmethyl acetate?
chloromethylsulfanylmethyl acetate has a molecular weight of 154.62 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethylsulfanylmethyl acetate is sourced from PubChem (CID 15354423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).