(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one

C21H18O2S2 — CID 19544627

IUPAC(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cccs2)ccc1CSc1ccccc1
InChIInChI=1S/C21H18O2S2/c1-23-20-14-16(10-12-19(22)21-8-5-13-24-21)9-11-17(20)15-25-18-6-3-2-4-7-18/h2-14H,15H2,1H3/b12-10+
InChIKeyXNGNPQATIGSFDG-ZRDIBKRKSA-N
MW366.51 g/mol
LogP5.95
Rot. Bonds7

About (E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one

(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 19544627) has the molecular formula C21H18O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID19544627
Molecular FormulaC21H18O2S2
Molecular Weight366.51 g/mol
Exact Mass366.07
IUPAC Name(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cccs2)ccc1CSc1ccccc1
InChIInChI=1S/C21H18O2S2/c1-23-20-14-16(10-12-19(22)21-8-5-13-24-21)9-11-17(20)15-25-18-6-3-2-4-7-18/h2-14H,15H2,1H3/b12-10+
InChIKeyXNGNPQATIGSFDG-ZRDIBKRKSA-N
XLogP5.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555061
(E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one
CID 19569096
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one
CID 19541052
(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544757
(E)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544755
(E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544620
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544700
(E)-3-(2-methoxynaphthalen-1-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 82185585
(E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one
CID 14407222
(E)-3-[3,5-dimethoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid
CID 134123517
3-(9-methylcarbazol-2-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 71397196

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one (CID 19544627) is (E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one is COc1cc(/C=C/C(=O)c2cccs2)ccc1CSc1ccccc1.
What is the InChIKey of (E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is XNGNPQATIGSFDG-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H18O2S2/c1-23-20-14-16(10-12-19(22)21-8-5-13-24-21)9-11-17(20)15-25-18-6-3-2-4-7-18/h2-14H,15H2,1H3/b12-10+.
What are the key properties of (E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 366.51 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 19544627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).