methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate

C18H17ClO2S — CID 57003306

IUPACmethyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate
SMILESCC=C(C(=O)OC)c1ccccc1CSc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClO2S/c1-3-16(18(20)21-2)17-7-5-4-6-13(17)12-22-15-10-8-14(19)9-11-15/h3-11H,12H2,1-2H3
InChIKeyRHBBBZGDVCUKFG-UHFFFAOYSA-N
MW332.85 g/mol
LogP5.21
Rot. Bonds5

About methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate

methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate (PubChem CID 57003306) has the molecular formula C18H17ClO2S and a molecular weight of 332.85 g/mol. Its IUPAC name is methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate
PubChem CID57003306
Molecular FormulaC18H17ClO2S
Molecular Weight332.85 g/mol
Exact Mass332.06
IUPAC Namemethyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate
SMILESCC=C(C(=O)OC)c1ccccc1CSc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClO2S/c1-3-16(18(20)21-2)17-7-5-4-6-13(17)12-22-15-10-8-14(19)9-11-15/h3-11H,12H2,1-2H3
InChIKeyRHBBBZGDVCUKFG-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.85
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 82976123
methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate
CID 2765521
methyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
CID 71472937
methyl 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoate
CID 82975768
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
CID 43415527
phenyl 2-(2-ethylphenyl)but-2-enoate
CID 178071064
2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid
CID 20993468
methyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate
CID 91392906
2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
CID 54911360
methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate
CID 11758709
methyl (E)-2-[2-[[(E)-3-formyliminobutan-2-ylideneamino]oxymethyl]phenyl]but-2-enoate
CID 59954586
N-[(4-chlorophenyl)methylideneamino]-2-[2-[(4-chlorophenyl)sulfanylmethyl]phenoxy]acetamide
CID 2820754

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate?
The IUPAC name of methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate (CID 57003306) is methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate.
What is the SMILES notation for methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate?
The canonical SMILES for methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate is CC=C(C(=O)OC)c1ccccc1CSc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate?
The InChIKey is RHBBBZGDVCUKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO2S/c1-3-16(18(20)21-2)17-7-5-4-6-13(17)12-22-15-10-8-14(19)9-11-15/h3-11H,12H2,1-2H3.
What are the key properties of methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate?
methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate has a molecular weight of 332.85 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate is sourced from PubChem (CID 57003306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).