(3S)-3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one

C19H18O2S2 — CID 703237

IUPAC(3S)-3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
SMILESCc1ccc(C(=O)C[C@H](SCc2ccco2)c2cccs2)cc1
InChIInChI=1S/C19H18O2S2/c1-14-6-8-15(9-7-14)17(20)12-19(18-5-3-11-22-18)23-13-16-4-2-10-21-16/h2-11,19H,12-13H2,1H3/t19-/m0/s1
InChIKeyAYBIGZADJWYZJH-IBGZPJMESA-N
MW342.49 g/mol
LogP5.90
Rot. Bonds7

About (3S)-3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one

(3S)-3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one (PubChem CID 703237) has the molecular formula C19H18O2S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is (3S)-3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name(3S)-3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
PubChem CID703237
Molecular FormulaC19H18O2S2
Molecular Weight342.49 g/mol
Exact Mass342.07
IUPAC Name(3S)-3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
SMILESCc1ccc(C(=O)C[C@H](SCc2ccco2)c2cccs2)cc1
InChIInChI=1S/C19H18O2S2/c1-14-6-8-15(9-7-14)17(20)12-19(18-5-3-11-22-18)23-13-16-4-2-10-21-16/h2-11,19H,12-13H2,1H3/t19-/m0/s1
InChIKeyAYBIGZADJWYZJH-IBGZPJMESA-N
XLogP5.90
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.49
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)propan-1-one
CID 1036551
(3R)-3-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one
CID 2318138
1-(furan-2-yl)-3-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
CID 23824722
3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one
CID 4077181
(3S)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)-3-(4-hydroxyphenyl)propan-1-one
CID 2354028
2-(furan-2-ylmethylsulfanyl)-N-(4-methylphenyl)propanamide
CID 23970430
N-(furan-2-ylmethyl)-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 27506079
N-(furan-2-ylmethyl)-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 27506074
N-(furan-2-ylmethyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8867058
N-[2-(furan-2-yl)ethyl]-4-methylbenzamide
CID 5305680
2-[cyclopropyl(furan-2-ylmethyl)amino]-1-(4-methylphenyl)ethanone
CID 62030869
(3R)-5-(furan-2-ylmethylamino)-5-oxo-3-thiophen-2-ylpentanoic acid
CID 94708709

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one?
The IUPAC name of (3S)-3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one (CID 703237) is (3S)-3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for (3S)-3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for (3S)-3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one is Cc1ccc(C(=O)C[C@H](SCc2ccco2)c2cccs2)cc1.
What is the InChIKey of (3S)-3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one?
The InChIKey is AYBIGZADJWYZJH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18O2S2/c1-14-6-8-15(9-7-14)17(20)12-19(18-5-3-11-22-18)23-13-16-4-2-10-21-16/h2-11,19H,12-13H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one?
(3S)-3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one has a molecular weight of 342.49 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 703237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).