(E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid

C14H18ClNO2S — CID 114858686

IUPAC(E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCSCC(C)N(C)c1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C14H18ClNO2S/c1-10(9-19-3)16(2)13-8-12(15)6-4-11(13)5-7-14(17)18/h4-8,10H,9H2,1-3H3,(H,17,18)/b7-5+
InChIKeyRQQVOZSRGGFTKU-FNORWQNLSA-N
MW299.82 g/mol
LogP3.63
Rot. Bonds6

About (E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid (PubChem CID 114858686) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid
PubChem CID114858686
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name(E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCSCC(C)N(C)c1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C14H18ClNO2S/c1-10(9-19-3)16(2)13-8-12(15)6-4-11(13)5-7-14(17)18/h4-8,10H,9H2,1-3H3,(H,17,18)/b7-5+
InChIKeyRQQVOZSRGGFTKU-FNORWQNLSA-N
XLogP3.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.63
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

(E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid
CID 114858224
(E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916919
4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
CID 112657083
(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858104
(E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858111
(E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
CID 114858392
(E)-3-[4-chloro-2-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858060
(E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid
CID 114858425
(E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid
CID 114858292
(E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 114858148
(E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 114858481
(E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 114858301

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid (CID 114858686) is (E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid is CSCC(C)N(C)c1cc(Cl)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid?
The InChIKey is RQQVOZSRGGFTKU-FNORWQNLSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-10(9-19-3)16(2)13-8-12(15)6-4-11(13)5-7-14(17)18/h4-8,10H,9H2,1-3H3,(H,17,18)/b7-5+.
What are the key properties of (E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid has a molecular weight of 299.82 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).