1-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene

C9H12OS — CID 58500338

IUPAC1-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene
SMILES[2H][13C]([2H])(C)Sc1ccccc1OC
InChIInChI=1S/C9H12OS/c1-3-11-9-7-5-4-6-8(9)10-2/h4-7H,3H2,1-2H3/i3+1D2
InChIKeyJKACBGBHMSTRGB-QFNKQLDQSA-N
MW171.27 g/mol
LogP2.81
Rot. Bonds3

About 1-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene

1-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene (PubChem CID 58500338) has the molecular formula C9H12OS and a molecular weight of 171.27 g/mol. Its IUPAC name is 1-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene
PubChem CID58500338
Molecular FormulaC9H12OS
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name1-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene
SMILES[2H][13C]([2H])(C)Sc1ccccc1OC
InChIInChI=1S/C9H12OS/c1-3-11-9-7-5-4-6-8(9)10-2/h4-7H,3H2,1-2H3/i3+1D2
InChIKeyJKACBGBHMSTRGB-QFNKQLDQSA-N
XLogP2.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-deuterio-1-protio(113C)ethyl)sulfanyl-2-methoxybenzene
CID 58500194
1-methoxy-2-[(E)-4-(2-methoxyphenyl)sulfanylbut-2-enyl]sulfanylbenzene
CID 60593855
1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene
CID 10106471
1-(3-chloropropylsulfanyl)-2-methoxybenzene
CID 57163919
N-ethyl-1-(2-methoxyphenyl)sulfanylbutan-2-amine
CID 64627121
1-methoxy-2-[(2-methoxyphenyl)tetrasulfanyl]benzene
CID 54020197
(2R)-2-[(2-methoxyphenyl)sulfanylmethyl]oxirane
CID 119082075
2-chloro-1-ethylsulfanyl-3-methoxybenzene
CID 91876115
1-(2-methoxyphenyl)-2-(2-methoxyphenyl)sulfanyl-N-methylethanamine
CID 64627721
1-methoxy-2-(methyldisulfanyl)benzene
CID 22419793
1-[(2S,3R)-3-deuteriobutan-2-yl]-2-methoxybenzene
CID 102007298
(2S)-3-(2-methoxyphenyl)sulfanyl-2-propoxypropan-1-ol
CID 125483316

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene?
The IUPAC name of 1-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene (CID 58500338) is 1-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene.
What is the SMILES notation for 1-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene?
The canonical SMILES for 1-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene is [2H][13C]([2H])(C)Sc1ccccc1OC.
What is the InChIKey of 1-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene?
The InChIKey is JKACBGBHMSTRGB-QFNKQLDQSA-N. The full InChI is InChI=1S/C9H12OS/c1-3-11-9-7-5-4-6-8(9)10-2/h4-7H,3H2,1-2H3/i3+1D2.
What are the key properties of 1-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene?
1-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene has a molecular weight of 171.27 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dideuterio(113C)ethylsulfanyl)-2-methoxybenzene is sourced from PubChem (CID 58500338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).