1-decylsulfanyl-4-methylbenzene

C17H28S — CID 580274

IUPAC1-decylsulfanyl-4-methylbenzene
SMILESCCCCCCCCCCSc1ccc(C)cc1
InChIInChI=1S/C17H28S/c1-3-4-5-6-7-8-9-10-15-18-17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3
InChIKeyUUVIMUSZPJBPAK-UHFFFAOYSA-N
MW264.48 g/mol
LogP6.23
Rot. Bonds10

About 1-decylsulfanyl-4-methylbenzene

1-decylsulfanyl-4-methylbenzene (PubChem CID 580274) has the molecular formula C17H28S and a molecular weight of 264.48 g/mol. Its IUPAC name is 1-decylsulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-decylsulfanyl-4-methylbenzene
PubChem CID580274
Molecular FormulaC17H28S
Molecular Weight264.48 g/mol
Exact Mass264.19
IUPAC Name1-decylsulfanyl-4-methylbenzene
SMILESCCCCCCCCCCSc1ccc(C)cc1
InChIInChI=1S/C17H28S/c1-3-4-5-6-7-8-9-10-15-18-17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3
InChIKeyUUVIMUSZPJBPAK-UHFFFAOYSA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.48
LogP ≤ 56.23
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-decylsulfanyl-4-methylbenzene?
The IUPAC name of 1-decylsulfanyl-4-methylbenzene (CID 580274) is 1-decylsulfanyl-4-methylbenzene.
What is the SMILES notation for 1-decylsulfanyl-4-methylbenzene?
The canonical SMILES for 1-decylsulfanyl-4-methylbenzene is CCCCCCCCCCSc1ccc(C)cc1.
What is the InChIKey of 1-decylsulfanyl-4-methylbenzene?
The InChIKey is UUVIMUSZPJBPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28S/c1-3-4-5-6-7-8-9-10-15-18-17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3.
What are the key properties of 1-decylsulfanyl-4-methylbenzene?
1-decylsulfanyl-4-methylbenzene has a molecular weight of 264.48 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decylsulfanyl-4-methylbenzene is sourced from PubChem (CID 580274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).