O-methyl 2-chlorobut-3-enethioate

C5H7ClOS — CID 54378900

IUPACO-methyl 2-chlorobut-3-enethioate
SMILESC=CC(Cl)C(=S)OC
InChIInChI=1S/C5H7ClOS/c1-3-4(6)5(8)7-2/h3-4H,1H2,2H3
InChIKeyUYNFSRRXQHSCCR-UHFFFAOYSA-N
MW150.63 g/mol
LogP1.75
Rot. Bonds2

About O-methyl 2-chlorobut-3-enethioate

O-methyl 2-chlorobut-3-enethioate (PubChem CID 54378900) has the molecular formula C5H7ClOS and a molecular weight of 150.63 g/mol. Its IUPAC name is O-methyl 2-chlorobut-3-enethioate.

Molecular Properties

Compound NameO-methyl 2-chlorobut-3-enethioate
PubChem CID54378900
Molecular FormulaC5H7ClOS
Molecular Weight150.63 g/mol
Exact Mass149.99
IUPAC NameO-methyl 2-chlorobut-3-enethioate
SMILESC=CC(Cl)C(=S)OC
InChIInChI=1S/C5H7ClOS/c1-3-4(6)5(8)7-2/h3-4H,1H2,2H3
InChIKeyUYNFSRRXQHSCCR-UHFFFAOYSA-N
XLogP1.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.63
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-methoxy-7-methylocta-1,4,6-triene
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chloroform;methyl prop-2-enoate
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O-methyl 3-methylbut-2-enethioate
CID 58807520
bis(O-methyl carbamothioate);prop-1-ene
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CID 88839532
azane;1-chloroprop-2-en-1-ol
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ethenyl-hydroxy-methoxy-methylphosphanium
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methyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate
CID 166060598
(2R,3S)-3-methoxypent-4-en-2-ol
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Frequently Asked Questions

What is the IUPAC name of O-methyl 2-chlorobut-3-enethioate?
The IUPAC name of O-methyl 2-chlorobut-3-enethioate (CID 54378900) is O-methyl 2-chlorobut-3-enethioate.
What is the SMILES notation for O-methyl 2-chlorobut-3-enethioate?
The canonical SMILES for O-methyl 2-chlorobut-3-enethioate is C=CC(Cl)C(=S)OC.
What is the InChIKey of O-methyl 2-chlorobut-3-enethioate?
The InChIKey is UYNFSRRXQHSCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClOS/c1-3-4(6)5(8)7-2/h3-4H,1H2,2H3.
What are the key properties of O-methyl 2-chlorobut-3-enethioate?
O-methyl 2-chlorobut-3-enethioate has a molecular weight of 150.63 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-chlorobut-3-enethioate is sourced from PubChem (CID 54378900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).