1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(3-methoxyphenyl)ethyl]-3-methoxybenzene

C20H26O2S2 — CID 101140559

IUPAC1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(3-methoxyphenyl)ethyl]-3-methoxybenzene
SMILESCCS[C@H](c1cccc(OC)c1)[C@@H](SCC)c1cccc(OC)c1
InChIInChI=1S/C20H26O2S2/c1-5-23-19(15-9-7-11-17(13-15)21-3)20(24-6-2)16-10-8-12-18(14-16)22-4/h7-14,19-20H,5-6H2,1-4H3/t19-,20+
InChIKeyNQVLXPXCCCPCBG-BGYRXZFFSA-N
MW362.56 g/mol
LogP5.99
Rot. Bonds9

About 1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(3-methoxyphenyl)ethyl]-3-methoxybenzene

1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(3-methoxyphenyl)ethyl]-3-methoxybenzene (PubChem CID 101140559) 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-(3-methoxyphenyl)ethyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(3-methoxyphenyl)ethyl]-3-methoxybenzene
PubChem CID101140559
Molecular FormulaC20H26O2S2
Molecular Weight362.56 g/mol
Exact Mass362.14
IUPAC Name1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(3-methoxyphenyl)ethyl]-3-methoxybenzene
SMILESCCS[C@H](c1cccc(OC)c1)[C@@H](SCC)c1cccc(OC)c1
InChIInChI=1S/C20H26O2S2/c1-5-23-19(15-9-7-11-17(13-15)21-3)20(24-6-2)16-10-8-12-18(14-16)22-4/h7-14,19-20H,5-6H2,1-4H3/t19-,20+
InChIKeyNQVLXPXCCCPCBG-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-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine
CID 107748451
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
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(4-ethylsulfanylphenyl)-(3-methoxyphenyl)methanol
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(1R)-1-(3-methoxyphenyl)hexan-1-amine
CID 94505781
1-(1,3-dichloropropan-2-yl)-3-methoxybenzene
CID 70178746
(1R)-1-(3-methoxyphenyl)-2-methylbutan-1-ol
CID 102519814
1-(3-methoxyphenyl)butan-1-ol
CID 2793894
(1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171219723
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
2-(3-methoxyphenyl)propane-1-thiol
CID 20523012
N-[(3-methoxyphenyl)-(3-methylphenyl)methyl]ethanamine
CID 60797781
1-(3-methoxyphenyl)-3,3-dimethylbutan-1-ol
CID 63892362

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(3-methoxyphenyl)ethyl]-3-methoxybenzene?
The IUPAC name of 1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(3-methoxyphenyl)ethyl]-3-methoxybenzene (CID 101140559) is 1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(3-methoxyphenyl)ethyl]-3-methoxybenzene.
What is the SMILES notation for 1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(3-methoxyphenyl)ethyl]-3-methoxybenzene?
The canonical SMILES for 1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(3-methoxyphenyl)ethyl]-3-methoxybenzene is CCS[C@H](c1cccc(OC)c1)[C@@H](SCC)c1cccc(OC)c1.
What is the InChIKey of 1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(3-methoxyphenyl)ethyl]-3-methoxybenzene?
The InChIKey is NQVLXPXCCCPCBG-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H26O2S2/c1-5-23-19(15-9-7-11-17(13-15)21-3)20(24-6-2)16-10-8-12-18(14-16)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-(3-methoxyphenyl)ethyl]-3-methoxybenzene?
1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(3-methoxyphenyl)ethyl]-3-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-(3-methoxyphenyl)ethyl]-3-methoxybenzene is sourced from PubChem (CID 101140559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).