4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene

C14H22OS — CID 5123799

IUPAC4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene
SMILESCOCCSc1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C14H22OS/c1-11-6-7-12(14(2,3)4)10-13(11)16-9-8-15-5/h6-7,10H,8-9H2,1-5H3
InChIKeyNFYKAYSBWGDUBY-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.03
Rot. Bonds4

About 4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene

4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene (PubChem CID 5123799) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene.

Molecular Properties

Compound Name4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene
PubChem CID5123799
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene
SMILESCOCCSc1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C14H22OS/c1-11-6-7-12(14(2,3)4)10-13(11)16-9-8-15-5/h6-7,10H,8-9H2,1-5H3
InChIKeyNFYKAYSBWGDUBY-UHFFFAOYSA-N
XLogP4.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.03
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

3-(3-methoxypropylsulfanyl)-4-methylaniline
CID 63857550
N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine
CID 62584866
3-(4-methoxybutylsulfanyl)-4-methylaniline
CID 104647868
2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-dichlorobenzene
CID 4534728
4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene
CID 151565687
1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene
CID 4295592
4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene
CID 5082822
2-[4-(2-methoxyethylsulfanyl)-3-methylphenyl]ethanamine
CID 63819667
N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine
CID 2297128
2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid
CID 62700951
2-[2-(2,5-dimethylphenyl)sulfanylethoxy]ethanamine
CID 94684706
2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile
CID 168794824

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene?
The IUPAC name of 4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene (CID 5123799) is 4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene.
What is the SMILES notation for 4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene?
The canonical SMILES for 4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene is COCCSc1cc(C(C)(C)C)ccc1C.
What is the InChIKey of 4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene?
The InChIKey is NFYKAYSBWGDUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-11-6-7-12(14(2,3)4)10-13(11)16-9-8-15-5/h6-7,10H,8-9H2,1-5H3.
What are the key properties of 4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene?
4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene has a molecular weight of 238.40 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene is sourced from PubChem (CID 5123799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).