(Z)-4-methoxy-3-methyl-4-methylsulfanylbut-3-en-2-one

C7H12O2S — CID 11094929

IUPAC(Z)-4-methoxy-3-methyl-4-methylsulfanylbut-3-en-2-one
SMILESCO/C(SC)=C(\C)C(C)=O
InChIInChI=1S/C7H12O2S/c1-5(6(2)8)7(9-3)10-4/h1-4H3/b7-5-
InChIKeySZJMRGFALAKGGG-ALCCZGGFSA-N
MW160.24 g/mol
LogP1.82
Rot. Bonds3

About (Z)-4-methoxy-3-methyl-4-methylsulfanylbut-3-en-2-one

(Z)-4-methoxy-3-methyl-4-methylsulfanylbut-3-en-2-one (PubChem CID 11094929) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is (Z)-4-methoxy-3-methyl-4-methylsulfanylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-methoxy-3-methyl-4-methylsulfanylbut-3-en-2-one
PubChem CID11094929
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name(Z)-4-methoxy-3-methyl-4-methylsulfanylbut-3-en-2-one
SMILESCO/C(SC)=C(\C)C(C)=O
InChIInChI=1S/C7H12O2S/c1-5(6(2)8)7(9-3)10-4/h1-4H3/b7-5-
InChIKeySZJMRGFALAKGGG-ALCCZGGFSA-N
XLogP1.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-methoxy-2-methyl-3-methylsulfanylprop-2-enoate
CID 10932242
methyl boranylformate
CID 4077688
methyl acetate;ruthenium
CID 160799101
dimethyl 2,3-bis(methylsulfanyl)but-2-enedioate
CID 54027121
methyl acetate;titanium
CID 87665287
argon;methyl acetate
CID 169424774
bismuthane;methyl acetate
CID 174537209
copper;methyl acetate
CID 174340034
methane;methyl acetate
CID 162094565
methane;methyl acetate
CID 158871569
CID 159985177
CID 159985177
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550

Frequently Asked Questions

What is the IUPAC name of (Z)-4-methoxy-3-methyl-4-methylsulfanylbut-3-en-2-one?
The IUPAC name of (Z)-4-methoxy-3-methyl-4-methylsulfanylbut-3-en-2-one (CID 11094929) is (Z)-4-methoxy-3-methyl-4-methylsulfanylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-methoxy-3-methyl-4-methylsulfanylbut-3-en-2-one?
The canonical SMILES for (Z)-4-methoxy-3-methyl-4-methylsulfanylbut-3-en-2-one is CO/C(SC)=C(\C)C(C)=O.
What is the InChIKey of (Z)-4-methoxy-3-methyl-4-methylsulfanylbut-3-en-2-one?
The InChIKey is SZJMRGFALAKGGG-ALCCZGGFSA-N. The full InChI is InChI=1S/C7H12O2S/c1-5(6(2)8)7(9-3)10-4/h1-4H3/b7-5-.
What are the key properties of (Z)-4-methoxy-3-methyl-4-methylsulfanylbut-3-en-2-one?
(Z)-4-methoxy-3-methyl-4-methylsulfanylbut-3-en-2-one has a molecular weight of 160.24 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methoxy-3-methyl-4-methylsulfanylbut-3-en-2-one is sourced from PubChem (CID 11094929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).