S-propyl (E)-3-(4-methoxyphenyl)-2-methylprop-2-enethioate

C14H18O2S — CID 15111693

IUPACS-propyl (E)-3-(4-methoxyphenyl)-2-methylprop-2-enethioate
SMILESCCCSC(=O)/C(C)=C/c1ccc(OC)cc1
InChIInChI=1S/C14H18O2S/c1-4-9-17-14(15)11(2)10-12-5-7-13(16-3)8-6-12/h5-8,10H,4,9H2,1-3H3/b11-10+
InChIKeyKOCAXBGLVBOWGY-ZHACJKMWSA-N
MW250.36 g/mol
LogP3.77
Rot. Bonds5

About S-propyl (E)-3-(4-methoxyphenyl)-2-methylprop-2-enethioate

S-propyl (E)-3-(4-methoxyphenyl)-2-methylprop-2-enethioate (PubChem CID 15111693) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is S-propyl (E)-3-(4-methoxyphenyl)-2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-propyl (E)-3-(4-methoxyphenyl)-2-methylprop-2-enethioate
PubChem CID15111693
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC NameS-propyl (E)-3-(4-methoxyphenyl)-2-methylprop-2-enethioate
SMILESCCCSC(=O)/C(C)=C/c1ccc(OC)cc1
InChIInChI=1S/C14H18O2S/c1-4-9-17-14(15)11(2)10-12-5-7-13(16-3)8-6-12/h5-8,10H,4,9H2,1-3H3/b11-10+
InChIKeyKOCAXBGLVBOWGY-ZHACJKMWSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435525
1-(2,2-dibromoethenyl)-4-methoxybenzene
CID 10859278
3-[(4-methoxyphenyl)methylidene]octan-2-one
CID 68526901
1-(3-bromo-2-methylprop-1-enyl)-4-methoxybenzene
CID 79323342
(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 6157099
4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 4586282
(Z)-4-(6-methoxynaphthalen-2-yl)-3-methylbut-3-en-2-one
CID 103090788
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
(E)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
CID 11019723
2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758

Frequently Asked Questions

What is the IUPAC name of S-propyl (E)-3-(4-methoxyphenyl)-2-methylprop-2-enethioate?
The IUPAC name of S-propyl (E)-3-(4-methoxyphenyl)-2-methylprop-2-enethioate (CID 15111693) is S-propyl (E)-3-(4-methoxyphenyl)-2-methylprop-2-enethioate.
What is the SMILES notation for S-propyl (E)-3-(4-methoxyphenyl)-2-methylprop-2-enethioate?
The canonical SMILES for S-propyl (E)-3-(4-methoxyphenyl)-2-methylprop-2-enethioate is CCCSC(=O)/C(C)=C/c1ccc(OC)cc1.
What is the InChIKey of S-propyl (E)-3-(4-methoxyphenyl)-2-methylprop-2-enethioate?
The InChIKey is KOCAXBGLVBOWGY-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H18O2S/c1-4-9-17-14(15)11(2)10-12-5-7-13(16-3)8-6-12/h5-8,10H,4,9H2,1-3H3/b11-10+.
What are the key properties of S-propyl (E)-3-(4-methoxyphenyl)-2-methylprop-2-enethioate?
S-propyl (E)-3-(4-methoxyphenyl)-2-methylprop-2-enethioate has a molecular weight of 250.36 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl (E)-3-(4-methoxyphenyl)-2-methylprop-2-enethioate is sourced from PubChem (CID 15111693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).