methyl (E)-4-[(2-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoate

C13H15ClO2S — CID 103288021

IUPACmethyl (E)-4-[(2-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CSCc1ccccc1Cl
InChIInChI=1S/C13H15ClO2S/c1-10(13(15)16-2)7-8-17-9-11-5-3-4-6-12(11)14/h3-7H,8-9H2,1-2H3/b10-7+
InChIKeyWKOLADNBGYJVRD-JXMROGBWSA-N
MW270.78 g/mol
LogP3.69
Rot. Bonds5

About methyl (E)-4-[(2-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoate

methyl (E)-4-[(2-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoate (PubChem CID 103288021) has the molecular formula C13H15ClO2S and a molecular weight of 270.78 g/mol. Its IUPAC name is methyl (E)-4-[(2-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoate
PubChem CID103288021
Molecular FormulaC13H15ClO2S
Molecular Weight270.78 g/mol
Exact Mass270.05
IUPAC Namemethyl (E)-4-[(2-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CSCc1ccccc1Cl
InChIInChI=1S/C13H15ClO2S/c1-10(13(15)16-2)7-8-17-9-11-5-3-4-6-12(11)14/h3-7H,8-9H2,1-2H3/b10-7+
InChIKeyWKOLADNBGYJVRD-JXMROGBWSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate
CID 78842701
1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone
CID 103600943
N-[4-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methoxyacetamide
CID 38328922
1-(3-chloro-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]ethanone
CID 103289013
2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)ethanone
CID 103289071
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760
methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate
CID 103289736
methyl (E)-2-(azidomethyl)-4-(2-chlorophenyl)but-2-enoate
CID 71598422
hydrazinyl 3-[(2-chlorophenyl)methylsulfanyl]propanoate
CID 103290681
methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate
CID 103287985
3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid
CID 103289692

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-[(2-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoate (CID 103288021) is methyl (E)-4-[(2-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[(2-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoate is COC(=O)/C(C)=C/CSCc1ccccc1Cl.
What is the InChIKey of methyl (E)-4-[(2-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoate?
The InChIKey is WKOLADNBGYJVRD-JXMROGBWSA-N. The full InChI is InChI=1S/C13H15ClO2S/c1-10(13(15)16-2)7-8-17-9-11-5-3-4-6-12(11)14/h3-7H,8-9H2,1-2H3/b10-7+.
What are the key properties of methyl (E)-4-[(2-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoate?
methyl (E)-4-[(2-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoate has a molecular weight of 270.78 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoate is sourced from PubChem (CID 103288021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).