1-butylsulfanyl-4-(4-butylsulfanylbutoxy)butane

C16H34OS2 — CID 56982813

IUPAC1-butylsulfanyl-4-(4-butylsulfanylbutoxy)butane
SMILESCCCCSCCCCOCCCCSCCCC
InChIInChI=1S/C16H34OS2/c1-3-5-13-18-15-9-7-11-17-12-8-10-16-19-14-6-4-2/h3-16H2,1-2H3
InChIKeyRUDHCJICVWIXPR-UHFFFAOYSA-N
MW306.58 g/mol
LogP5.63
Rot. Bonds16

About 1-butylsulfanyl-4-(4-butylsulfanylbutoxy)butane

1-butylsulfanyl-4-(4-butylsulfanylbutoxy)butane (PubChem CID 56982813) has the molecular formula C16H34OS2 and a molecular weight of 306.58 g/mol. Its IUPAC name is 1-butylsulfanyl-4-(4-butylsulfanylbutoxy)butane.

Molecular Properties

Compound Name1-butylsulfanyl-4-(4-butylsulfanylbutoxy)butane
PubChem CID56982813
Molecular FormulaC16H34OS2
Molecular Weight306.58 g/mol
Exact Mass306.21
IUPAC Name1-butylsulfanyl-4-(4-butylsulfanylbutoxy)butane
SMILESCCCCSCCCCOCCCCSCCCC
InChIInChI=1S/C16H34OS2/c1-3-5-13-18-15-9-7-11-17-12-8-10-16-19-14-6-4-2/h3-16H2,1-2H3
InChIKeyRUDHCJICVWIXPR-UHFFFAOYSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.58
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-4-(4-butylsulfanylbutoxy)butane?
The IUPAC name of 1-butylsulfanyl-4-(4-butylsulfanylbutoxy)butane (CID 56982813) is 1-butylsulfanyl-4-(4-butylsulfanylbutoxy)butane.
What is the SMILES notation for 1-butylsulfanyl-4-(4-butylsulfanylbutoxy)butane?
The canonical SMILES for 1-butylsulfanyl-4-(4-butylsulfanylbutoxy)butane is CCCCSCCCCOCCCCSCCCC.
What is the InChIKey of 1-butylsulfanyl-4-(4-butylsulfanylbutoxy)butane?
The InChIKey is RUDHCJICVWIXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34OS2/c1-3-5-13-18-15-9-7-11-17-12-8-10-16-19-14-6-4-2/h3-16H2,1-2H3.
What are the key properties of 1-butylsulfanyl-4-(4-butylsulfanylbutoxy)butane?
1-butylsulfanyl-4-(4-butylsulfanylbutoxy)butane has a molecular weight of 306.58 g/mol, XLogP of 5.63, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-4-(4-butylsulfanylbutoxy)butane is sourced from PubChem (CID 56982813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).