2-(4,4-dimethylpentylsulfanyl)ethylbenzene

C15H24S — CID 66794425

IUPAC2-(4,4-dimethylpentylsulfanyl)ethylbenzene
SMILESCC(C)(C)CCCSCCc1ccccc1
InChIInChI=1S/C15H24S/c1-15(2,3)11-7-12-16-13-10-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3
InChIKeyZZRPCXOGWAXTHT-UHFFFAOYSA-N
MW236.42 g/mol
LogP4.79
Rot. Bonds6

About 2-(4,4-dimethylpentylsulfanyl)ethylbenzene

2-(4,4-dimethylpentylsulfanyl)ethylbenzene (PubChem CID 66794425) has the molecular formula C15H24S and a molecular weight of 236.42 g/mol. Its IUPAC name is 2-(4,4-dimethylpentylsulfanyl)ethylbenzene.

Molecular Properties

Compound Name2-(4,4-dimethylpentylsulfanyl)ethylbenzene
PubChem CID66794425
Molecular FormulaC15H24S
Molecular Weight236.42 g/mol
Exact Mass236.16
IUPAC Name2-(4,4-dimethylpentylsulfanyl)ethylbenzene
SMILESCC(C)(C)CCCSCCc1ccccc1
InChIInChI=1S/C15H24S/c1-15(2,3)11-7-12-16-13-10-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3
InChIKeyZZRPCXOGWAXTHT-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.42
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpentylsulfanyl)ethylbenzene?
The IUPAC name of 2-(4,4-dimethylpentylsulfanyl)ethylbenzene (CID 66794425) is 2-(4,4-dimethylpentylsulfanyl)ethylbenzene.
What is the SMILES notation for 2-(4,4-dimethylpentylsulfanyl)ethylbenzene?
The canonical SMILES for 2-(4,4-dimethylpentylsulfanyl)ethylbenzene is CC(C)(C)CCCSCCc1ccccc1.
What is the InChIKey of 2-(4,4-dimethylpentylsulfanyl)ethylbenzene?
The InChIKey is ZZRPCXOGWAXTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24S/c1-15(2,3)11-7-12-16-13-10-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3.
What are the key properties of 2-(4,4-dimethylpentylsulfanyl)ethylbenzene?
2-(4,4-dimethylpentylsulfanyl)ethylbenzene has a molecular weight of 236.42 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpentylsulfanyl)ethylbenzene is sourced from PubChem (CID 66794425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).