(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid

C10H10O4S — CID 145055482

IUPAC(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OS
InChIInChI=1S/C10H10O4S/c1-13-9-6-7(3-5-10(11)12)2-4-8(9)14-15/h2-6,15H,1H3,(H,11,12)/b5-3+
InChIKeyBVQMFMPRXGRXMW-HWKANZROSA-N
MW226.25 g/mol
LogP2.02
Rot. Bonds4

About (E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid

(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid (PubChem CID 145055482) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
PubChem CID145055482
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OS
InChIInChI=1S/C10H10O4S/c1-13-9-6-7(3-5-10(11)12)2-4-8(9)14-15/h2-6,15H,1H3,(H,11,12)/b5-3+
InChIKeyBVQMFMPRXGRXMW-HWKANZROSA-N
XLogP2.02
TPSA55.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid
CID 67184403
3-(3-methoxy-4-phenoxyphenyl)prop-2-enoic acid
CID 172757581
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid
CID 123996888
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233
3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid
CID 141209631

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid (CID 145055482) is (E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid is COc1cc(/C=C/C(=O)O)ccc1OS.
What is the InChIKey of (E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid?
The InChIKey is BVQMFMPRXGRXMW-HWKANZROSA-N. The full InChI is InChI=1S/C10H10O4S/c1-13-9-6-7(3-5-10(11)12)2-4-8(9)14-15/h2-6,15H,1H3,(H,11,12)/b5-3+.
What are the key properties of (E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid?
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid has a molecular weight of 226.25 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 145055482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).