1-propan-2-ylsulfanylbutane

C7H16S — CID 522478

IUPAC1-propan-2-ylsulfanylbutane
SMILESCCCCSC(C)C
InChIInChI=1S/C7H16S/c1-4-5-6-8-7(2)3/h7H,4-6H2,1-3H3
InChIKeyQIAZGMDOMXLGBB-UHFFFAOYSA-N
MW132.27 g/mol
LogP2.93
Rot. Bonds4

About 1-propan-2-ylsulfanylbutane

1-propan-2-ylsulfanylbutane (PubChem CID 522478) has the molecular formula C7H16S and a molecular weight of 132.27 g/mol. Its IUPAC name is 1-propan-2-ylsulfanylbutane.

Molecular Properties

Compound Name1-propan-2-ylsulfanylbutane
PubChem CID522478
Molecular FormulaC7H16S
Molecular Weight132.27 g/mol
Exact Mass132.10
IUPAC Name1-propan-2-ylsulfanylbutane
SMILESCCCCSC(C)C
InChIInChI=1S/C7H16S/c1-4-5-6-8-7(2)3/h7H,4-6H2,1-3H3
InChIKeyQIAZGMDOMXLGBB-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.27
LogP ≤ 52.93
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-propan-2-ylsulfanylbutane?
The IUPAC name of 1-propan-2-ylsulfanylbutane (CID 522478) is 1-propan-2-ylsulfanylbutane.
What is the SMILES notation for 1-propan-2-ylsulfanylbutane?
The canonical SMILES for 1-propan-2-ylsulfanylbutane is CCCCSC(C)C.
What is the InChIKey of 1-propan-2-ylsulfanylbutane?
The InChIKey is QIAZGMDOMXLGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S/c1-4-5-6-8-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 1-propan-2-ylsulfanylbutane?
1-propan-2-ylsulfanylbutane has a molecular weight of 132.27 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfanylbutane is sourced from PubChem (CID 522478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).