(2S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene

C16H22O4S2 — CID 140797808

IUPAC(2S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene
SMILESCCOc1cc(C(CS(C)(=O)=O)[C@@H]2C=CCS2)ccc1OC
InChIInChI=1S/C16H22O4S2/c1-4-20-15-10-12(7-8-14(15)19-2)13(11-22(3,17)18)16-6-5-9-21-16/h5-8,10,13,16H,4,9,11H2,1-3H3/t13?,16-/m0/s1
InChIKeyYLPHDEWRSSMOBM-VYIIXAMBSA-N
MW342.48 g/mol
LogP2.89
Rot. Bonds7

About (2S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene

(2S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene (PubChem CID 140797808) has the molecular formula C16H22O4S2 and a molecular weight of 342.48 g/mol. Its IUPAC name is (2S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene.

Molecular Properties

Compound Name(2S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene
PubChem CID140797808
Molecular FormulaC16H22O4S2
Molecular Weight342.48 g/mol
Exact Mass342.10
IUPAC Name(2S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene
SMILESCCOc1cc(C(CS(C)(=O)=O)[C@@H]2C=CCS2)ccc1OC
InChIInChI=1S/C16H22O4S2/c1-4-20-15-10-12(7-8-14(15)19-2)13(11-22(3,17)18)16-6-5-9-21-16/h5-8,10,13,16H,4,9,11H2,1-3H3/t13?,16-/m0/s1
InChIKeyYLPHDEWRSSMOBM-VYIIXAMBSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sulfoxide
CID 8442
Entsufon Sodium
CID 23691009
2-(4-ethoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 9861729
1-(7-Methylsulfonylheptyl)-4-phenylmethoxybenzene
CID 118855559
ethanesulfonic acid, 2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)-, sodium salt
CID 23678864
Entsufon
CID 18018
1,2-dimethoxy-4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
CID 22136853
Ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]sulfonylacetate
CID 25215705
2-(3-Benzyloxy-4-methoxy-phenyl)-(1,3)dithiane
CID 3684854
2-(4-Benzyloxy-3-methoxy-phenyl)-(1,3)dithiane
CID 5079566
4-(2-Dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene
CID 134152980
(4,18-Dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) methanesulfonate
CID 155562375

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene?
The IUPAC name of (2S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene (CID 140797808) is (2S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene.
What is the SMILES notation for (2S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene?
The canonical SMILES for (2S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene is CCOc1cc(C(CS(C)(=O)=O)[C@@H]2C=CCS2)ccc1OC.
What is the InChIKey of (2S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene?
The InChIKey is YLPHDEWRSSMOBM-VYIIXAMBSA-N. The full InChI is InChI=1S/C16H22O4S2/c1-4-20-15-10-12(7-8-14(15)19-2)13(11-22(3,17)18)16-6-5-9-21-16/h5-8,10,13,16H,4,9,11H2,1-3H3/t13?,16-/m0/s1.
What are the key properties of (2S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene?
(2S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene has a molecular weight of 342.48 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene is sourced from PubChem (CID 140797808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).