ethyl (Z)-3-(2-propan-2-ylphenyl)sulfanylprop-2-enoate

C14H18O2S — CID 46906506

IUPACethyl (Z)-3-(2-propan-2-ylphenyl)sulfanylprop-2-enoate
SMILESCCOC(=O)/C=C\Sc1ccccc1C(C)C
InChIInChI=1S/C14H18O2S/c1-4-16-14(15)9-10-17-13-8-6-5-7-12(13)11(2)3/h5-11H,4H2,1-3H3/b10-9-
InChIKeyPAPCOPVBSVLLCF-KTKRTIGZSA-N
MW250.36 g/mol
LogP3.98
Rot. Bonds5

About ethyl (Z)-3-(2-propan-2-ylphenyl)sulfanylprop-2-enoate

ethyl (Z)-3-(2-propan-2-ylphenyl)sulfanylprop-2-enoate (PubChem CID 46906506) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is ethyl (Z)-3-(2-propan-2-ylphenyl)sulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2-propan-2-ylphenyl)sulfanylprop-2-enoate
PubChem CID46906506
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Nameethyl (Z)-3-(2-propan-2-ylphenyl)sulfanylprop-2-enoate
SMILESCCOC(=O)/C=C\Sc1ccccc1C(C)C
InChIInChI=1S/C14H18O2S/c1-4-16-14(15)9-10-17-13-8-6-5-7-12(13)11(2)3/h5-11H,4H2,1-3H3/b10-9-
InChIKeyPAPCOPVBSVLLCF-KTKRTIGZSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2-propan-2-ylphenyl)sulfanylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(2-propan-2-ylphenyl)sulfanylprop-2-enoate (CID 46906506) is ethyl (Z)-3-(2-propan-2-ylphenyl)sulfanylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2-propan-2-ylphenyl)sulfanylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2-propan-2-ylphenyl)sulfanylprop-2-enoate is CCOC(=O)/C=C\Sc1ccccc1C(C)C.
What is the InChIKey of ethyl (Z)-3-(2-propan-2-ylphenyl)sulfanylprop-2-enoate?
The InChIKey is PAPCOPVBSVLLCF-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H18O2S/c1-4-16-14(15)9-10-17-13-8-6-5-7-12(13)11(2)3/h5-11H,4H2,1-3H3/b10-9-.
What are the key properties of ethyl (Z)-3-(2-propan-2-ylphenyl)sulfanylprop-2-enoate?
ethyl (Z)-3-(2-propan-2-ylphenyl)sulfanylprop-2-enoate has a molecular weight of 250.36 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2-propan-2-ylphenyl)sulfanylprop-2-enoate is sourced from PubChem (CID 46906506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).