ethane;1-methoxy-3-methyl-5-methylsulfanylbenzene

C13H24OS — CID 143780161

IUPACethane;1-methoxy-3-methyl-5-methylsulfanylbenzene
SMILESCC.CC.COc1cc(C)cc(SC)c1
InChIInChI=1S/C9H12OS.2C2H6/c1-7-4-8(10-2)6-9(5-7)11-3;2*1-2/h4-6H,1-3H3;2*1-2H3
InChIKeyDDFDJRRKPMVKLF-UHFFFAOYSA-N
MW228.40 g/mol
LogP4.78
Rot. Bonds2

About ethane;1-methoxy-3-methyl-5-methylsulfanylbenzene

ethane;1-methoxy-3-methyl-5-methylsulfanylbenzene (PubChem CID 143780161) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is ethane;1-methoxy-3-methyl-5-methylsulfanylbenzene.

Molecular Properties

Compound Nameethane;1-methoxy-3-methyl-5-methylsulfanylbenzene
PubChem CID143780161
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Nameethane;1-methoxy-3-methyl-5-methylsulfanylbenzene
SMILESCC.CC.COc1cc(C)cc(SC)c1
InChIInChI=1S/C9H12OS.2C2H6/c1-7-4-8(10-2)6-9(5-7)11-3;2*1-2/h4-6H,1-3H3;2*1-2H3
InChIKeyDDFDJRRKPMVKLF-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-chloro-3-methoxy-5-methylsulfanylbenzene
CID 91881045
1,3-dimethoxy-5-methylbenzene;methane
CID 142906999
1-methoxy-3,5-dimethylbenzene;sulfane
CID 175727345
N-methoxy-3-methyl-5-methylsulfanylaniline
CID 143858418
3-methoxy-5-methylbenzenethiol
CID 22504719
1-bromo-3-methyl-5-methylsulfanylbenzene;ethane;ethene
CID 144805202
2-tert-butyl-5-methoxy-7-methylazulene
CID 165372127
1-methoxy-3,5-dimethylbenzene;sulfuryl dichloride
CID 87072267
2-(3-methoxy-5-methylsulfanylphenyl)-2-methylpropanoic acid
CID 142912164
1-fluoro-3-methoxy-5-(4-methylsulfanylphenyl)benzene
CID 70699755
1-(2-bromoethyl)-3-methoxy-5-methylbenzene
CID 174367623
(3-methoxy-5-methylphenyl)-methyloxidanium
CID 143118319

Frequently Asked Questions

What is the IUPAC name of ethane;1-methoxy-3-methyl-5-methylsulfanylbenzene?
The IUPAC name of ethane;1-methoxy-3-methyl-5-methylsulfanylbenzene (CID 143780161) is ethane;1-methoxy-3-methyl-5-methylsulfanylbenzene.
What is the SMILES notation for ethane;1-methoxy-3-methyl-5-methylsulfanylbenzene?
The canonical SMILES for ethane;1-methoxy-3-methyl-5-methylsulfanylbenzene is CC.CC.COc1cc(C)cc(SC)c1.
What is the InChIKey of ethane;1-methoxy-3-methyl-5-methylsulfanylbenzene?
The InChIKey is DDFDJRRKPMVKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS.2C2H6/c1-7-4-8(10-2)6-9(5-7)11-3;2*1-2/h4-6H,1-3H3;2*1-2H3.
What are the key properties of ethane;1-methoxy-3-methyl-5-methylsulfanylbenzene?
ethane;1-methoxy-3-methyl-5-methylsulfanylbenzene has a molecular weight of 228.40 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methoxy-3-methyl-5-methylsulfanylbenzene is sourced from PubChem (CID 143780161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).