1-[chloro(difluoro)methyl]sulfanylbutane

C5H9ClF2S — CID 154167716

IUPAC1-[chloro(difluoro)methyl]sulfanylbutane
SMILESCCCCSC(F)(F)Cl
InChIInChI=1S/C5H9ClF2S/c1-2-3-4-9-5(6,7)8/h2-4H2,1H3
InChIKeyDAOUTVCDGHUFFM-UHFFFAOYSA-N
MW174.64 g/mol
LogP3.31
Rot. Bonds4

About 1-[chloro(difluoro)methyl]sulfanylbutane

1-[chloro(difluoro)methyl]sulfanylbutane (PubChem CID 154167716) has the molecular formula C5H9ClF2S and a molecular weight of 174.64 g/mol. Its IUPAC name is 1-[chloro(difluoro)methyl]sulfanylbutane.

Molecular Properties

Compound Name1-[chloro(difluoro)methyl]sulfanylbutane
PubChem CID154167716
Molecular FormulaC5H9ClF2S
Molecular Weight174.64 g/mol
Exact Mass174.01
IUPAC Name1-[chloro(difluoro)methyl]sulfanylbutane
SMILESCCCCSC(F)(F)Cl
InChIInChI=1S/C5H9ClF2S/c1-2-3-4-9-5(6,7)8/h2-4H2,1H3
InChIKeyDAOUTVCDGHUFFM-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.64
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[chloro(difluoro)methyl]sulfanylbutane?
The IUPAC name of 1-[chloro(difluoro)methyl]sulfanylbutane (CID 154167716) is 1-[chloro(difluoro)methyl]sulfanylbutane.
What is the SMILES notation for 1-[chloro(difluoro)methyl]sulfanylbutane?
The canonical SMILES for 1-[chloro(difluoro)methyl]sulfanylbutane is CCCCSC(F)(F)Cl.
What is the InChIKey of 1-[chloro(difluoro)methyl]sulfanylbutane?
The InChIKey is DAOUTVCDGHUFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClF2S/c1-2-3-4-9-5(6,7)8/h2-4H2,1H3.
What are the key properties of 1-[chloro(difluoro)methyl]sulfanylbutane?
1-[chloro(difluoro)methyl]sulfanylbutane has a molecular weight of 174.64 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(difluoro)methyl]sulfanylbutane is sourced from PubChem (CID 154167716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).