3-butylsulfanyl-1-methoxybutane

C9H20OS — CID 173420901

IUPAC3-butylsulfanyl-1-methoxybutane
SMILESCCCCSC(C)CCOC
InChIInChI=1S/C9H20OS/c1-4-5-8-11-9(2)6-7-10-3/h9H,4-8H2,1-3H3
InChIKeyGPKWNJSHUGNXKK-UHFFFAOYSA-N
MW176.32 g/mol
LogP2.94
Rot. Bonds7

About 3-butylsulfanyl-1-methoxybutane

3-butylsulfanyl-1-methoxybutane (PubChem CID 173420901) has the molecular formula C9H20OS and a molecular weight of 176.32 g/mol. Its IUPAC name is 3-butylsulfanyl-1-methoxybutane.

Molecular Properties

Compound Name3-butylsulfanyl-1-methoxybutane
PubChem CID173420901
Molecular FormulaC9H20OS
Molecular Weight176.32 g/mol
Exact Mass176.12
IUPAC Name3-butylsulfanyl-1-methoxybutane
SMILESCCCCSC(C)CCOC
InChIInChI=1S/C9H20OS/c1-4-5-8-11-9(2)6-7-10-3/h9H,4-8H2,1-3H3
InChIKeyGPKWNJSHUGNXKK-UHFFFAOYSA-N
XLogP2.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.32
LogP ≤ 52.94
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 3-butylsulfanyl-1-methoxybutane?
The IUPAC name of 3-butylsulfanyl-1-methoxybutane (CID 173420901) is 3-butylsulfanyl-1-methoxybutane.
What is the SMILES notation for 3-butylsulfanyl-1-methoxybutane?
The canonical SMILES for 3-butylsulfanyl-1-methoxybutane is CCCCSC(C)CCOC.
What is the InChIKey of 3-butylsulfanyl-1-methoxybutane?
The InChIKey is GPKWNJSHUGNXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20OS/c1-4-5-8-11-9(2)6-7-10-3/h9H,4-8H2,1-3H3.
What are the key properties of 3-butylsulfanyl-1-methoxybutane?
3-butylsulfanyl-1-methoxybutane has a molecular weight of 176.32 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-1-methoxybutane is sourced from PubChem (CID 173420901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).