1-butylsulfanyloxy-2-methoxybenzene

C11H16O2S — CID 145375234

IUPAC1-butylsulfanyloxy-2-methoxybenzene
SMILESCCCCSOc1ccccc1OC
InChIInChI=1S/C11H16O2S/c1-3-4-9-14-13-11-8-6-5-7-10(11)12-2/h5-8H,3-4,9H2,1-2H3
InChIKeyNDXQDKFZZVTNRF-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.52
Rot. Bonds6

About 1-butylsulfanyloxy-2-methoxybenzene

1-butylsulfanyloxy-2-methoxybenzene (PubChem CID 145375234) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 1-butylsulfanyloxy-2-methoxybenzene.

Molecular Properties

Compound Name1-butylsulfanyloxy-2-methoxybenzene
PubChem CID145375234
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name1-butylsulfanyloxy-2-methoxybenzene
SMILESCCCCSOc1ccccc1OC
InChIInChI=1S/C11H16O2S/c1-3-4-9-14-13-11-8-6-5-7-10(11)12-2/h5-8H,3-4,9H2,1-2H3
InChIKeyNDXQDKFZZVTNRF-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyloxy-2-methoxybenzene?
The IUPAC name of 1-butylsulfanyloxy-2-methoxybenzene (CID 145375234) is 1-butylsulfanyloxy-2-methoxybenzene.
What is the SMILES notation for 1-butylsulfanyloxy-2-methoxybenzene?
The canonical SMILES for 1-butylsulfanyloxy-2-methoxybenzene is CCCCSOc1ccccc1OC.
What is the InChIKey of 1-butylsulfanyloxy-2-methoxybenzene?
The InChIKey is NDXQDKFZZVTNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-3-4-9-14-13-11-8-6-5-7-10(11)12-2/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-butylsulfanyloxy-2-methoxybenzene?
1-butylsulfanyloxy-2-methoxybenzene has a molecular weight of 212.31 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyloxy-2-methoxybenzene is sourced from PubChem (CID 145375234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).