3-(4-methoxyphenyl)sulfanyl-4,4-dimethylpent-2-enoic acid

C14H18O3S — CID 57315982

IUPAC3-(4-methoxyphenyl)sulfanyl-4,4-dimethylpent-2-enoic acid
SMILESCOc1ccc(SC(=CC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C14H18O3S/c1-14(2,3)12(9-13(15)16)18-11-7-5-10(17-4)6-8-11/h5-9H,1-4H3,(H,15,16)
InChIKeyXPIDNQSTZWQFCV-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.80
Rot. Bonds4

About 3-(4-methoxyphenyl)sulfanyl-4,4-dimethylpent-2-enoic acid

3-(4-methoxyphenyl)sulfanyl-4,4-dimethylpent-2-enoic acid (PubChem CID 57315982) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-4,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-4,4-dimethylpent-2-enoic acid
PubChem CID57315982
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name3-(4-methoxyphenyl)sulfanyl-4,4-dimethylpent-2-enoic acid
SMILESCOc1ccc(SC(=CC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C14H18O3S/c1-14(2,3)12(9-13(15)16)18-11-7-5-10(17-4)6-8-11/h5-9H,1-4H3,(H,15,16)
InChIKeyXPIDNQSTZWQFCV-UHFFFAOYSA-N
XLogP3.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene
CID 100949288
2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 159934991
S-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate
CID 102048729
S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 102357044
1-methoxy-4-[(E)-2-(4-methoxyphenyl)sulfanyl-1,2-diphenylethenyl]sulfanylbenzene
CID 14909159
(Z)-3-(4-methoxyphenyl)pent-2-enedioic acid
CID 70572343
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
(Z)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 5284375
(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid
CID 63775060
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
(Z)-3-(4-methoxyphenyl)-3-phenylselanylprop-2-enoic acid
CID 12615337

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-4,4-dimethylpent-2-enoic acid?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-4,4-dimethylpent-2-enoic acid (CID 57315982) is 3-(4-methoxyphenyl)sulfanyl-4,4-dimethylpent-2-enoic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-4,4-dimethylpent-2-enoic acid?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-4,4-dimethylpent-2-enoic acid is COc1ccc(SC(=CC(=O)O)C(C)(C)C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-4,4-dimethylpent-2-enoic acid?
The InChIKey is XPIDNQSTZWQFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-14(2,3)12(9-13(15)16)18-11-7-5-10(17-4)6-8-11/h5-9H,1-4H3,(H,15,16).
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-4,4-dimethylpent-2-enoic acid?
3-(4-methoxyphenyl)sulfanyl-4,4-dimethylpent-2-enoic acid has a molecular weight of 266.36 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-4,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 57315982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).