methyl 4-chloro-3-oxo-2-(thian-4-ylidene)butanoate

C10H13ClO3S — CID 86745949

IUPACmethyl 4-chloro-3-oxo-2-(thian-4-ylidene)butanoate
SMILESCOC(=O)C(C(=O)CCl)=C1CCSCC1
InChIInChI=1S/C10H13ClO3S/c1-14-10(13)9(8(12)6-11)7-2-4-15-5-3-7/h2-6H2,1H3
InChIKeySURBMJKLDPPLQM-UHFFFAOYSA-N
MW248.73 g/mol
LogP1.79
Rot. Bonds3

About methyl 4-chloro-3-oxo-2-(thian-4-ylidene)butanoate

methyl 4-chloro-3-oxo-2-(thian-4-ylidene)butanoate (PubChem CID 86745949) has the molecular formula C10H13ClO3S and a molecular weight of 248.73 g/mol. Its IUPAC name is methyl 4-chloro-3-oxo-2-(thian-4-ylidene)butanoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-oxo-2-(thian-4-ylidene)butanoate
PubChem CID86745949
Molecular FormulaC10H13ClO3S
Molecular Weight248.73 g/mol
Exact Mass248.03
IUPAC Namemethyl 4-chloro-3-oxo-2-(thian-4-ylidene)butanoate
SMILESCOC(=O)C(C(=O)CCl)=C1CCSCC1
InChIInChI=1S/C10H13ClO3S/c1-14-10(13)9(8(12)6-11)7-2-4-15-5-3-7/h2-6H2,1H3
InChIKeySURBMJKLDPPLQM-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-oxo-2-(thian-4-ylidene)butanoate?
The IUPAC name of methyl 4-chloro-3-oxo-2-(thian-4-ylidene)butanoate (CID 86745949) is methyl 4-chloro-3-oxo-2-(thian-4-ylidene)butanoate.
What is the SMILES notation for methyl 4-chloro-3-oxo-2-(thian-4-ylidene)butanoate?
The canonical SMILES for methyl 4-chloro-3-oxo-2-(thian-4-ylidene)butanoate is COC(=O)C(C(=O)CCl)=C1CCSCC1.
What is the InChIKey of methyl 4-chloro-3-oxo-2-(thian-4-ylidene)butanoate?
The InChIKey is SURBMJKLDPPLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3S/c1-14-10(13)9(8(12)6-11)7-2-4-15-5-3-7/h2-6H2,1H3.
What are the key properties of methyl 4-chloro-3-oxo-2-(thian-4-ylidene)butanoate?
methyl 4-chloro-3-oxo-2-(thian-4-ylidene)butanoate has a molecular weight of 248.73 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-oxo-2-(thian-4-ylidene)butanoate is sourced from PubChem (CID 86745949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).