ethane;1-ethyl-2-[2-(4-methylphenoxy)ethylsulfanyl]benzene

C21H32OS — CID 142267698

IUPACethane;1-ethyl-2-[2-(4-methylphenoxy)ethylsulfanyl]benzene
SMILESCC.CC.CCc1ccccc1SCCOc1ccc(C)cc1
InChIInChI=1S/C17H20OS.2C2H6/c1-3-15-6-4-5-7-17(15)19-13-12-18-16-10-8-14(2)9-11-16;2*1-2/h4-11H,3,12-13H2,1-2H3;2*1-2H3
InChIKeyIOUTYIQBNBKYBW-UHFFFAOYSA-N
MW332.55 g/mol
LogP6.78
Rot. Bonds6

About ethane;1-ethyl-2-[2-(4-methylphenoxy)ethylsulfanyl]benzene

ethane;1-ethyl-2-[2-(4-methylphenoxy)ethylsulfanyl]benzene (PubChem CID 142267698) has the molecular formula C21H32OS and a molecular weight of 332.55 g/mol. Its IUPAC name is ethane;1-ethyl-2-[2-(4-methylphenoxy)ethylsulfanyl]benzene.

Molecular Properties

Compound Nameethane;1-ethyl-2-[2-(4-methylphenoxy)ethylsulfanyl]benzene
PubChem CID142267698
Molecular FormulaC21H32OS
Molecular Weight332.55 g/mol
Exact Mass332.22
IUPAC Nameethane;1-ethyl-2-[2-(4-methylphenoxy)ethylsulfanyl]benzene
SMILESCC.CC.CCc1ccccc1SCCOc1ccc(C)cc1
InChIInChI=1S/C17H20OS.2C2H6/c1-3-15-6-4-5-7-17(15)19-13-12-18-16-10-8-14(2)9-11-16;2*1-2/h4-11H,3,12-13H2,1-2H3;2*1-2H3
InChIKeyIOUTYIQBNBKYBW-UHFFFAOYSA-N
XLogP6.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.55
LogP ≤ 56.78
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-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
5-methyl-2-(2-phenoxyethylsulfanyl)aniline
CID 43302590
4-[2-(4-methylphenoxy)ethylsulfanyl]pyridin-3-amine
CID 43299979
4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline
CID 79144279
1-methyl-4-(3-phenoxypropylsulfanyl)benzene
CID 101473758
S-[2-(4-methylphenoxy)ethyl] ethanethioate
CID 118201210
1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene
CID 134017030
N-(4-methylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 38003479
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 20992099
methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate
CID 60627947
2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine
CID 66217892

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-2-[2-(4-methylphenoxy)ethylsulfanyl]benzene?
The IUPAC name of ethane;1-ethyl-2-[2-(4-methylphenoxy)ethylsulfanyl]benzene (CID 142267698) is ethane;1-ethyl-2-[2-(4-methylphenoxy)ethylsulfanyl]benzene.
What is the SMILES notation for ethane;1-ethyl-2-[2-(4-methylphenoxy)ethylsulfanyl]benzene?
The canonical SMILES for ethane;1-ethyl-2-[2-(4-methylphenoxy)ethylsulfanyl]benzene is CC.CC.CCc1ccccc1SCCOc1ccc(C)cc1.
What is the InChIKey of ethane;1-ethyl-2-[2-(4-methylphenoxy)ethylsulfanyl]benzene?
The InChIKey is IOUTYIQBNBKYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20OS.2C2H6/c1-3-15-6-4-5-7-17(15)19-13-12-18-16-10-8-14(2)9-11-16;2*1-2/h4-11H,3,12-13H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-ethyl-2-[2-(4-methylphenoxy)ethylsulfanyl]benzene?
ethane;1-ethyl-2-[2-(4-methylphenoxy)ethylsulfanyl]benzene has a molecular weight of 332.55 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-2-[2-(4-methylphenoxy)ethylsulfanyl]benzene is sourced from PubChem (CID 142267698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).