(E)-3-[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid

C15H18ClNO2S — CID 114858719

IUPAC(E)-3-[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid
SMILESCC1(C)CN(c2cc(Cl)ccc2/C=C/C(=O)O)CCS1
InChIInChI=1S/C15H18ClNO2S/c1-15(2)10-17(7-8-20-15)13-9-12(16)5-3-11(13)4-6-14(18)19/h3-6,9H,7-8,10H2,1-2H3,(H,18,19)/b6-4+
InChIKeyWCNQULPBNFPBIN-GQCTYLIASA-N
MW311.83 g/mol
LogP3.77
Rot. Bonds3

About (E)-3-[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid

(E)-3-[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid (PubChem CID 114858719) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid
PubChem CID114858719
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Name(E)-3-[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid
SMILESCC1(C)CN(c2cc(Cl)ccc2/C=C/C(=O)O)CCS1
InChIInChI=1S/C15H18ClNO2S/c1-15(2)10-17(7-8-20-15)13-9-12(16)5-3-11(13)4-6-14(18)19/h3-6,9H,7-8,10H2,1-2H3,(H,18,19)/b6-4+
InChIKeyWCNQULPBNFPBIN-GQCTYLIASA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.77
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-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid
CID 114858440
(E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid
CID 114858335
4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine
CID 107085295
(E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid
CID 114858237
N-[[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine
CID 114853783
(E)-3-[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858153
(E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858419
(E)-3-[5-chloro-2-(3-methylthiomorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858534
4-chloro-2-(3-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
CID 114844581
(E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid
CID 114858083
(E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 114858489
(E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid
CID 106315582

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid (CID 114858719) is (E)-3-[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid is CC1(C)CN(c2cc(Cl)ccc2/C=C/C(=O)O)CCS1.
What is the InChIKey of (E)-3-[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid?
The InChIKey is WCNQULPBNFPBIN-GQCTYLIASA-N. The full InChI is InChI=1S/C15H18ClNO2S/c1-15(2)10-17(7-8-20-15)13-9-12(16)5-3-11(13)4-6-14(18)19/h3-6,9H,7-8,10H2,1-2H3,(H,18,19)/b6-4+.
What are the key properties of (E)-3-[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid has a molecular weight of 311.83 g/mol, XLogP of 3.77, 3 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-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).