methyl (Z)-3-benzylsulfanyl-3-(2-methylphenyl)prop-2-enoate

C18H18O2S — CID 15078760

IUPACmethyl (Z)-3-benzylsulfanyl-3-(2-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C(\SCc1ccccc1)c1ccccc1C
InChIInChI=1S/C18H18O2S/c1-14-8-6-7-11-16(14)17(12-18(19)20-2)21-13-15-9-4-3-5-10-15/h3-12H,13H2,1-2H3/b17-12-
InChIKeyQMSVEGZRXDUJLC-ATVHPVEESA-N
MW298.41 g/mol
LogP4.44
Rot. Bonds5

About methyl (Z)-3-benzylsulfanyl-3-(2-methylphenyl)prop-2-enoate

methyl (Z)-3-benzylsulfanyl-3-(2-methylphenyl)prop-2-enoate (PubChem CID 15078760) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl (Z)-3-benzylsulfanyl-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-benzylsulfanyl-3-(2-methylphenyl)prop-2-enoate
PubChem CID15078760
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Namemethyl (Z)-3-benzylsulfanyl-3-(2-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C(\SCc1ccccc1)c1ccccc1C
InChIInChI=1S/C18H18O2S/c1-14-8-6-7-11-16(14)17(12-18(19)20-2)21-13-15-9-4-3-5-10-15/h3-12H,13H2,1-2H3/b17-12-
InChIKeyQMSVEGZRXDUJLC-ATVHPVEESA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.44
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

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CID 101474318
methyl 3-ethyl-5-phenylpent-2-enoate
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methyl acetate;phenylmethanol
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dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690
methyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate
CID 54337948
(E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid
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3-benzylsulfanyl-3-oxopropanoic acid
CID 11816634
methyl hydrogen carbonate;2-phenylacetaldehyde
CID 175092622
ethane;methane;methyl 2-methylbenzoate
CID 168902289
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl (Z)-4-(benzylamino)-3-(3,4-dimethylanilino)-4-oxobut-2-enoate
CID 16648205

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-benzylsulfanyl-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-benzylsulfanyl-3-(2-methylphenyl)prop-2-enoate (CID 15078760) is methyl (Z)-3-benzylsulfanyl-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-benzylsulfanyl-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-benzylsulfanyl-3-(2-methylphenyl)prop-2-enoate is COC(=O)/C=C(\SCc1ccccc1)c1ccccc1C.
What is the InChIKey of methyl (Z)-3-benzylsulfanyl-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is QMSVEGZRXDUJLC-ATVHPVEESA-N. The full InChI is InChI=1S/C18H18O2S/c1-14-8-6-7-11-16(14)17(12-18(19)20-2)21-13-15-9-4-3-5-10-15/h3-12H,13H2,1-2H3/b17-12-.
What are the key properties of methyl (Z)-3-benzylsulfanyl-3-(2-methylphenyl)prop-2-enoate?
methyl (Z)-3-benzylsulfanyl-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 298.41 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-benzylsulfanyl-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 15078760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).