4-(3,4-dimethylphenyl)sulfanyl-2-heptoxy-1-methylbenzene

C22H30OS — CID 122548228

IUPAC4-(3,4-dimethylphenyl)sulfanyl-2-heptoxy-1-methylbenzene
SMILESCCCCCCCOc1cc(Sc2ccc(C)c(C)c2)ccc1C
InChIInChI=1S/C22H30OS/c1-5-6-7-8-9-14-23-22-16-21(13-11-18(22)3)24-20-12-10-17(2)19(4)15-20/h10-13,15-16H,5-9,14H2,1-4H3
InChIKeyYPENJIAOAVSSCM-UHFFFAOYSA-N
MW342.55 g/mol
LogP7.11
Rot. Bonds9

About 4-(3,4-dimethylphenyl)sulfanyl-2-heptoxy-1-methylbenzene

4-(3,4-dimethylphenyl)sulfanyl-2-heptoxy-1-methylbenzene (PubChem CID 122548228) has the molecular formula C22H30OS and a molecular weight of 342.55 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)sulfanyl-2-heptoxy-1-methylbenzene.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)sulfanyl-2-heptoxy-1-methylbenzene
PubChem CID122548228
Molecular FormulaC22H30OS
Molecular Weight342.55 g/mol
Exact Mass342.20
IUPAC Name4-(3,4-dimethylphenyl)sulfanyl-2-heptoxy-1-methylbenzene
SMILESCCCCCCCOc1cc(Sc2ccc(C)c(C)c2)ccc1C
InChIInChI=1S/C22H30OS/c1-5-6-7-8-9-14-23-22-16-21(13-11-18(22)3)24-20-12-10-17(2)19(4)15-20/h10-13,15-16H,5-9,14H2,1-4H3
InChIKeyYPENJIAOAVSSCM-UHFFFAOYSA-N
XLogP7.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.55
LogP ≤ 57.11
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

2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
1,4-dimethyl-2-pentoxybenzene
CID 59184214
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
3-hexadecoxy-4-methylaniline
CID 57081496
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
2-hexoxy-1-methyl-4-propan-2-ylbenzene
CID 81004927
1-methyl-2-pentadecoxybenzene
CID 154641785
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2,4,6-tris[[3,4-bis[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanyl]-1,3,5-triazine
CID 58609275
4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene
CID 167643025
3-butoxy-4-methylphenol
CID 54016675
2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene
CID 165016144

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)sulfanyl-2-heptoxy-1-methylbenzene?
The IUPAC name of 4-(3,4-dimethylphenyl)sulfanyl-2-heptoxy-1-methylbenzene (CID 122548228) is 4-(3,4-dimethylphenyl)sulfanyl-2-heptoxy-1-methylbenzene.
What is the SMILES notation for 4-(3,4-dimethylphenyl)sulfanyl-2-heptoxy-1-methylbenzene?
The canonical SMILES for 4-(3,4-dimethylphenyl)sulfanyl-2-heptoxy-1-methylbenzene is CCCCCCCOc1cc(Sc2ccc(C)c(C)c2)ccc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)sulfanyl-2-heptoxy-1-methylbenzene?
The InChIKey is YPENJIAOAVSSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30OS/c1-5-6-7-8-9-14-23-22-16-21(13-11-18(22)3)24-20-12-10-17(2)19(4)15-20/h10-13,15-16H,5-9,14H2,1-4H3.
What are the key properties of 4-(3,4-dimethylphenyl)sulfanyl-2-heptoxy-1-methylbenzene?
4-(3,4-dimethylphenyl)sulfanyl-2-heptoxy-1-methylbenzene has a molecular weight of 342.55 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)sulfanyl-2-heptoxy-1-methylbenzene is sourced from PubChem (CID 122548228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).