ethane;2-methylsulfanylethoxybenzene

C13H24OS — CID 54419236

IUPACethane;2-methylsulfanylethoxybenzene
SMILESCC.CC.CSCCOc1ccccc1
InChIInChI=1S/C9H12OS.2C2H6/c1-11-8-7-10-9-5-3-2-4-6-9;2*1-2/h2-6H,7-8H2,1H3;2*1-2H3
InChIKeyVZPZIDGYVABTPG-UHFFFAOYSA-N
MW228.40 g/mol
LogP4.48
Rot. Bonds4

About ethane;2-methylsulfanylethoxybenzene

ethane;2-methylsulfanylethoxybenzene (PubChem CID 54419236) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is ethane;2-methylsulfanylethoxybenzene.

Molecular Properties

Compound Nameethane;2-methylsulfanylethoxybenzene
PubChem CID54419236
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Nameethane;2-methylsulfanylethoxybenzene
SMILESCC.CC.CSCCOc1ccccc1
InChIInChI=1S/C9H12OS.2C2H6/c1-11-8-7-10-9-5-3-2-4-6-9;2*1-2/h2-6H,7-8H2,1H3;2*1-2H3
InChIKeyVZPZIDGYVABTPG-UHFFFAOYSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-3-(2-methylsulfanylethoxy)benzene
CID 103601143
2-(2-ethoxyethylsulfanyl)ethoxybenzene
CID 112777213
2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine
CID 111787651
N-benzyl-5-(2-methylsulfanylethoxy)pyrimidin-2-amine
CID 71738065
3-methylsulfanyl-N-(2-phenoxyethyl)propanamide
CID 112794610
2-phenoxyethylmercury
CID 163598363
azane;propoxybenzene
CID 66667480
CID 161224902
CID 161224902
2-(2-methylprop-2-enylsulfanyl)ethoxybenzene
CID 112777198
2-phenoxyethyl N'-methylcarbamimidothioate
CID 8776313
propoxybenzene;sulfur dioxide
CID 174403655
3-propan-2-ylsulfanylpropoxybenzene
CID 30619859

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylsulfanylethoxybenzene?
The IUPAC name of ethane;2-methylsulfanylethoxybenzene (CID 54419236) is ethane;2-methylsulfanylethoxybenzene.
What is the SMILES notation for ethane;2-methylsulfanylethoxybenzene?
The canonical SMILES for ethane;2-methylsulfanylethoxybenzene is CC.CC.CSCCOc1ccccc1.
What is the InChIKey of ethane;2-methylsulfanylethoxybenzene?
The InChIKey is VZPZIDGYVABTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS.2C2H6/c1-11-8-7-10-9-5-3-2-4-6-9;2*1-2/h2-6H,7-8H2,1H3;2*1-2H3.
What are the key properties of ethane;2-methylsulfanylethoxybenzene?
ethane;2-methylsulfanylethoxybenzene has a molecular weight of 228.40 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylsulfanylethoxybenzene is sourced from PubChem (CID 54419236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).