2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid

C13H14O4S — CID 173376695

IUPAC2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1CSC(C)=O
InChIInChI=1S/C13H14O4S/c1-9(14)18-8-10-5-3-4-6-11(10)12(7-17-2)13(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyLBCZAGSREHFQNU-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.54
Rot. Bonds5

About 2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid

2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 173376695) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid
PubChem CID173376695
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1CSC(C)=O
InChIInChI=1S/C13H14O4S/c1-9(14)18-8-10-5-3-4-6-11(10)12(7-17-2)13(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyLBCZAGSREHFQNU-UHFFFAOYSA-N
XLogP2.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 22849200
(E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
CID 67827593
(E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
CID 18650173
(E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 70149297
(E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 141005541
(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid
CID 150400512
3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid
CID 54476802
3-methoxy-2-[2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]prop-2-enoic acid
CID 70156329
3-[(Z)-1-carboxy-2-methoxyethenyl]-2-hydroxybenzoic acid
CID 173202004
(E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
CID 67827424
(E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid
CID 166732161
2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoic acid
CID 70362962

Frequently Asked Questions

What is the IUPAC name of 2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of 2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid (CID 173376695) is 2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid is COC=C(C(=O)O)c1ccccc1CSC(C)=O.
What is the InChIKey of 2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is LBCZAGSREHFQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-9(14)18-8-10-5-3-4-6-11(10)12(7-17-2)13(15)16/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid?
2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 266.32 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 173376695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).