(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one

C22H20O2S2 — CID 19555061

IUPAC(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(C)s2)ccc1CSc1ccccc1
InChIInChI=1S/C22H20O2S2/c1-16-8-13-22(26-16)20(23)12-10-17-9-11-18(21(14-17)24-2)15-25-19-6-4-3-5-7-19/h3-14H,15H2,1-2H3/b12-10+
InChIKeyWDSZOYPBCIPLHR-ZRDIBKRKSA-N
MW380.53 g/mol
LogP6.25
Rot. Bonds7

About (E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 19555061) has the molecular formula C22H20O2S2 and a molecular weight of 380.53 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID19555061
Molecular FormulaC22H20O2S2
Molecular Weight380.53 g/mol
Exact Mass380.09
IUPAC Name(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(C)s2)ccc1CSc1ccccc1
InChIInChI=1S/C22H20O2S2/c1-16-8-13-22(26-16)20(23)12-10-17-9-11-18(21(14-17)24-2)15-25-19-6-4-3-5-7-19/h3-14H,15H2,1-2H3/b12-10+
InChIKeyWDSZOYPBCIPLHR-ZRDIBKRKSA-N
XLogP6.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.25
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-thiophen-2-ylprop-2-en-1-one
CID 19544627
(E)-3-(3,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9213036
(E)-1-(3,4-dichlorophenyl)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one
CID 19569096
3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 4775209
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]prop-2-en-1-one
CID 19541052
(E)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555109
(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555042
(E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555081
(E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555107
(E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555143
(E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one
CID 14407222
(E)-3-(2,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9213043

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 19555061) is (E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(C)s2)ccc1CSc1ccccc1.
What is the InChIKey of (E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is WDSZOYPBCIPLHR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H20O2S2/c1-16-8-13-22(26-16)20(23)12-10-17-9-11-18(21(14-17)24-2)15-25-19-6-4-3-5-7-19/h3-14H,15H2,1-2H3/b12-10+.
What are the key properties of (E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 380.53 g/mol, XLogP of 6.25, 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-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19555061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).