1-butylsulfanyl-2-methylbenzene

C11H16S — CID 580217

IUPAC1-butylsulfanyl-2-methylbenzene
SMILESCCCCSc1ccccc1C
InChIInChI=1S/C11H16S/c1-3-4-9-12-11-8-6-5-7-10(11)2/h5-8H,3-4,9H2,1-2H3
InChIKeyRNLYLNHPQLCRFI-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.89
Rot. Bonds4

About 1-butylsulfanyl-2-methylbenzene

1-butylsulfanyl-2-methylbenzene (PubChem CID 580217) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is 1-butylsulfanyl-2-methylbenzene.

Molecular Properties

Compound Name1-butylsulfanyl-2-methylbenzene
PubChem CID580217
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Name1-butylsulfanyl-2-methylbenzene
SMILESCCCCSc1ccccc1C
InChIInChI=1S/C11H16S/c1-3-4-9-12-11-8-6-5-7-10(11)2/h5-8H,3-4,9H2,1-2H3
InChIKeyRNLYLNHPQLCRFI-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.89
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-butylsulfanyl-2-methylbenzene?
The IUPAC name of 1-butylsulfanyl-2-methylbenzene (CID 580217) is 1-butylsulfanyl-2-methylbenzene.
What is the SMILES notation for 1-butylsulfanyl-2-methylbenzene?
The canonical SMILES for 1-butylsulfanyl-2-methylbenzene is CCCCSc1ccccc1C.
What is the InChIKey of 1-butylsulfanyl-2-methylbenzene?
The InChIKey is RNLYLNHPQLCRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S/c1-3-4-9-12-11-8-6-5-7-10(11)2/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-butylsulfanyl-2-methylbenzene?
1-butylsulfanyl-2-methylbenzene has a molecular weight of 180.32 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-2-methylbenzene is sourced from PubChem (CID 580217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).