(E)-3-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]prop-2-enoic acid

C13H15NO3S — CID 114231866

IUPAC(E)-3-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCNC(=O)CSCc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C13H15NO3S/c1-14-12(15)9-18-8-11-5-3-2-4-10(11)6-7-13(16)17/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)/b7-6+
InChIKeyXELMQJBJPPWDRX-VOTSOKGWSA-N
MW265.33 g/mol
LogP1.76
Rot. Bonds6

About (E)-3-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]prop-2-enoic acid

(E)-3-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]prop-2-enoic acid (PubChem CID 114231866) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is (E)-3-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]prop-2-enoic acid
PubChem CID114231866
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name(E)-3-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCNC(=O)CSCc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C13H15NO3S/c1-14-12(15)9-18-8-11-5-3-2-4-10(11)6-7-13(16)17/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)/b7-6+
InChIKeyXELMQJBJPPWDRX-VOTSOKGWSA-N
XLogP1.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(E)-3-(2-benzylphenyl)prop-2-enoic acid
CID 22364524
3-[2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908996
(E)-3-[2-[(2-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
CID 67513277
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
3-[2-[(4-methoxyphenyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908806
(E)-3-[2-(diethylaminomethyl)phenyl]prop-2-enoic acid
CID 94233008
(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641973
(E)-3-[2-[[3-(2-phenylethylsulfanylmethyl)phenyl]methyl]phenyl]prop-2-enoic acid
CID 101104440
N-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]benzamide
CID 59710611
N-methyl-2-[[2-(propylamino)-3-pyridinyl]methylsulfanyl]acetamide
CID 114231922

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]prop-2-enoic acid (CID 114231866) is (E)-3-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]prop-2-enoic acid is CNC(=O)CSCc1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]prop-2-enoic acid?
The InChIKey is XELMQJBJPPWDRX-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-14-12(15)9-18-8-11-5-3-2-4-10(11)6-7-13(16)17/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)/b7-6+.
What are the key properties of (E)-3-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]prop-2-enoic acid has a molecular weight of 265.33 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114231866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).