1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene

C20H26O2S2 — CID 101140556

IUPAC1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene
SMILESCCS[C@H](c1ccccc1OC)[C@@H](SCC)c1ccccc1OC
InChIInChI=1S/C20H26O2S2/c1-5-23-19(15-11-7-9-13-17(15)21-3)20(24-6-2)16-12-8-10-14-18(16)22-4/h7-14,19-20H,5-6H2,1-4H3/t19-,20+
InChIKeySMSWCIYPBLNGGC-BGYRXZFFSA-N
MW362.56 g/mol
LogP5.99
Rot. Bonds9

About 1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene

1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene (PubChem CID 101140556) has the molecular formula C20H26O2S2 and a molecular weight of 362.56 g/mol. Its IUPAC name is 1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene
PubChem CID101140556
Molecular FormulaC20H26O2S2
Molecular Weight362.56 g/mol
Exact Mass362.14
IUPAC Name1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene
SMILESCCS[C@H](c1ccccc1OC)[C@@H](SCC)c1ccccc1OC
InChIInChI=1S/C20H26O2S2/c1-5-23-19(15-11-7-9-13-17(15)21-3)20(24-6-2)16-12-8-10-14-18(16)22-4/h7-14,19-20H,5-6H2,1-4H3/t19-,20+
InChIKeySMSWCIYPBLNGGC-BGYRXZFFSA-N
XLogP5.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[bis(propylsulfanyl)methyl]-2-methoxybenzene
CID 15503381
1-[disulfanyl-(2-methoxyphenyl)methyl]-2-methoxybenzene
CID 18915942
1-butan-2-ylsulfanyl-1-(2-methoxyphenyl)propan-2-amine
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methyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate
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(1R)-1-(2-methoxyphenyl)propan-1-amine;hydrochloride
CID 53484779
(1S)-1-(2-methoxyphenyl)-N-[(1S)-1-(2-methoxyphenyl)propyl]propan-1-amine
CID 102356404
1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene
CID 102007298
1-(1-ethoxyethyl)-2-methoxybenzene
CID 141024824
1-(1-heptylsulfanylpropyl)-2-methoxybenzene
CID 162410051
(4-ethylsulfanylphenyl)-(2-methoxyphenyl)methanamine
CID 106848520
ethane;1-methoxy-2-propan-2-ylbenzene
CID 144548142
ethane;1-methoxy-2-propan-2-ylbenzene
CID 142030907

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene?
The IUPAC name of 1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene (CID 101140556) is 1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene.
What is the SMILES notation for 1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene?
The canonical SMILES for 1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene is CCS[C@H](c1ccccc1OC)[C@@H](SCC)c1ccccc1OC.
What is the InChIKey of 1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene?
The InChIKey is SMSWCIYPBLNGGC-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H26O2S2/c1-5-23-19(15-11-7-9-13-17(15)21-3)20(24-6-2)16-12-8-10-14-18(16)22-4/h7-14,19-20H,5-6H2,1-4H3/t19-,20+.
What are the key properties of 1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene?
1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene has a molecular weight of 362.56 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene is sourced from PubChem (CID 101140556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).