1-(3,3-dimethylbutylsulfanylmethyl)-4-methylbenzene

C14H22S — CID 130435874

IUPAC1-(3,3-dimethylbutylsulfanylmethyl)-4-methylbenzene
SMILESCc1ccc(CSCCC(C)(C)C)cc1
InChIInChI=1S/C14H22S/c1-12-5-7-13(8-6-12)11-15-10-9-14(2,3)4/h5-8H,9-11H2,1-4H3
InChIKeyCPEXJMUIMPVNME-UHFFFAOYSA-N
MW222.40 g/mol
LogP4.66
Rot. Bonds4

About 1-(3,3-dimethylbutylsulfanylmethyl)-4-methylbenzene

1-(3,3-dimethylbutylsulfanylmethyl)-4-methylbenzene (PubChem CID 130435874) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is 1-(3,3-dimethylbutylsulfanylmethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(3,3-dimethylbutylsulfanylmethyl)-4-methylbenzene
PubChem CID130435874
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Name1-(3,3-dimethylbutylsulfanylmethyl)-4-methylbenzene
SMILESCc1ccc(CSCCC(C)(C)C)cc1
InChIInChI=1S/C14H22S/c1-12-5-7-13(8-6-12)11-15-10-9-14(2,3)4/h5-8H,9-11H2,1-4H3
InChIKeyCPEXJMUIMPVNME-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 54.66
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutylsulfanylmethyl)-4-methylbenzene?
The IUPAC name of 1-(3,3-dimethylbutylsulfanylmethyl)-4-methylbenzene (CID 130435874) is 1-(3,3-dimethylbutylsulfanylmethyl)-4-methylbenzene.
What is the SMILES notation for 1-(3,3-dimethylbutylsulfanylmethyl)-4-methylbenzene?
The canonical SMILES for 1-(3,3-dimethylbutylsulfanylmethyl)-4-methylbenzene is Cc1ccc(CSCCC(C)(C)C)cc1.
What is the InChIKey of 1-(3,3-dimethylbutylsulfanylmethyl)-4-methylbenzene?
The InChIKey is CPEXJMUIMPVNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S/c1-12-5-7-13(8-6-12)11-15-10-9-14(2,3)4/h5-8H,9-11H2,1-4H3.
What are the key properties of 1-(3,3-dimethylbutylsulfanylmethyl)-4-methylbenzene?
1-(3,3-dimethylbutylsulfanylmethyl)-4-methylbenzene has a molecular weight of 222.40 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutylsulfanylmethyl)-4-methylbenzene is sourced from PubChem (CID 130435874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).