(E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid

C17H15ClO3S — CID 18650173

IUPAC(E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1SCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClO3S/c1-21-10-15(17(19)20)14-4-2-3-5-16(14)22-11-12-6-8-13(18)9-7-12/h2-10H,11H2,1H3,(H,19,20)/b15-10+
InChIKeyWROKJUMFJGFUIH-XNTDXEJSSA-N
MW334.82 g/mol
LogP4.70
Rot. Bonds6

About (E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid

(E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 18650173) has the molecular formula C17H15ClO3S and a molecular weight of 334.82 g/mol. Its IUPAC name is (E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
PubChem CID18650173
Molecular FormulaC17H15ClO3S
Molecular Weight334.82 g/mol
Exact Mass334.04
IUPAC Name(E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1SCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClO3S/c1-21-10-15(17(19)20)14-4-2-3-5-16(14)22-11-12-6-8-13(18)9-7-12/h2-10H,11H2,1H3,(H,19,20)/b15-10+
InChIKeyWROKJUMFJGFUIH-XNTDXEJSSA-N
XLogP4.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.82
LogP ≤ 54.70
H-Bond Donors ≤ 51
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

(E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
CID 67827593
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 173376695
methyl 3-methoxy-2-[2-[(3-methoxyphenyl)methylsulfanyl]phenyl]prop-2-enoate
CID 54433299
2-benzylsulfanyl-N-(4-chlorophenyl)benzamide
CID 1313702
(E)-2-[2-[(4-chloro-3-methoxyphenyl)methylsulfanyl]-3-methylphenyl]-3-methoxyprop-2-enoic acid
CID 67787238
(E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid
CID 173240825
methyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate
CID 54428106
(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 22849200
methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoate
CID 54144947
(E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid
CID 166732161
3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid
CID 54476802

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of (E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid (CID 18650173) is (E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for (E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid is CO/C=C(/C(=O)O)c1ccccc1SCc1ccc(Cl)cc1.
What is the InChIKey of (E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is WROKJUMFJGFUIH-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H15ClO3S/c1-21-10-15(17(19)20)14-4-2-3-5-16(14)22-11-12-6-8-13(18)9-7-12/h2-10H,11H2,1H3,(H,19,20)/b15-10+.
What are the key properties of (E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid?
(E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 334.82 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 18650173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).