2-butylsulfanyloxane

C9H18OS — CID 558914

IUPAC2-butylsulfanyloxane
SMILESCCCCSC1CCCCO1
InChIInChI=1S/C9H18OS/c1-2-3-8-11-9-6-4-5-7-10-9/h9H,2-8H2,1H3
InChIKeyXOARRFYEIGERRS-UHFFFAOYSA-N
MW174.31 g/mol
LogP3.05
Rot. Bonds4

About 2-butylsulfanyloxane

2-butylsulfanyloxane (PubChem CID 558914) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2-butylsulfanyloxane.

Molecular Properties

Compound Name2-butylsulfanyloxane
PubChem CID558914
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2-butylsulfanyloxane
SMILESCCCCSC1CCCCO1
InChIInChI=1S/C9H18OS/c1-2-3-8-11-9-6-4-5-7-10-9/h9H,2-8H2,1H3
InChIKeyXOARRFYEIGERRS-UHFFFAOYSA-N
XLogP3.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-butylsulfanyloxane?
The IUPAC name of 2-butylsulfanyloxane (CID 558914) is 2-butylsulfanyloxane.
What is the SMILES notation for 2-butylsulfanyloxane?
The canonical SMILES for 2-butylsulfanyloxane is CCCCSC1CCCCO1.
What is the InChIKey of 2-butylsulfanyloxane?
The InChIKey is XOARRFYEIGERRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-2-3-8-11-9-6-4-5-7-10-9/h9H,2-8H2,1H3.
What are the key properties of 2-butylsulfanyloxane?
2-butylsulfanyloxane has a molecular weight of 174.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyloxane is sourced from PubChem (CID 558914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).