S-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate

C11H10O3S — CID 121220366

IUPACS-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate
SMILESC=C(C=O)SC(=O)c1ccc(OC)cc1
InChIInChI=1S/C11H10O3S/c1-8(7-12)15-11(13)9-3-5-10(14-2)6-4-9/h3-7H,1H2,2H3
InChIKeyQXEHPYUDKKGSSS-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.28
Rot. Bonds4

About S-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate

S-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate (PubChem CID 121220366) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is S-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate
PubChem CID121220366
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC NameS-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate
SMILESC=C(C=O)SC(=O)c1ccc(OC)cc1
InChIInChI=1S/C11H10O3S/c1-8(7-12)15-11(13)9-3-5-10(14-2)6-4-9/h3-7H,1H2,2H3
InChIKeyQXEHPYUDKKGSSS-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-iodo 4-methoxybenzenecarbothioate
CID 12887177
S-methylsulfanyl 4-methoxybenzenecarbothioate
CID 15469179
2,3,3-tris(4-methoxyphenyl)prop-2-enal
CID 13400445
actinium;1-(4-methoxyphenyl)ethenol
CID 22892785
S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate
CID 12596573
3-imino-2-(4-methoxyphenyl)prop-2-enal
CID 135778343
N-[1-(4-methoxyphenyl)ethenyl]formamide
CID 14117206
(4-methoxyphenyl) 2-oxoacetate
CID 165359062
formic acid;methyl 4-methoxybenzoate
CID 159779883
methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate
CID 86169372
4-(4-methoxybenzoyl)benzaldehyde
CID 56593020
(Z)-3-hydroxy-3-(4-methoxyphenyl)prop-2-enamide
CID 54694629

Frequently Asked Questions

What is the IUPAC name of S-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate?
The IUPAC name of S-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate (CID 121220366) is S-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate.
What is the SMILES notation for S-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate?
The canonical SMILES for S-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate is C=C(C=O)SC(=O)c1ccc(OC)cc1.
What is the InChIKey of S-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate?
The InChIKey is QXEHPYUDKKGSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c1-8(7-12)15-11(13)9-3-5-10(14-2)6-4-9/h3-7H,1H2,2H3.
What are the key properties of S-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate?
S-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate has a molecular weight of 222.26 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-oxoprop-1-en-2-yl) 4-methoxybenzenecarbothioate is sourced from PubChem (CID 121220366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).