2-[chloro(difluoro)methyl]sulfanylbutane

C5H9ClF2S — CID 154318946

IUPAC2-[chloro(difluoro)methyl]sulfanylbutane
SMILESCCC(C)SC(F)(F)Cl
InChIInChI=1S/C5H9ClF2S/c1-3-4(2)9-5(6,7)8/h4H,3H2,1-2H3
InChIKeyNZMUSGVEYHGJCZ-UHFFFAOYSA-N
MW174.64 g/mol
LogP3.31
Rot. Bonds3

About 2-[chloro(difluoro)methyl]sulfanylbutane

2-[chloro(difluoro)methyl]sulfanylbutane (PubChem CID 154318946) has the molecular formula C5H9ClF2S and a molecular weight of 174.64 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]sulfanylbutane.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]sulfanylbutane
PubChem CID154318946
Molecular FormulaC5H9ClF2S
Molecular Weight174.64 g/mol
Exact Mass174.01
IUPAC Name2-[chloro(difluoro)methyl]sulfanylbutane
SMILESCCC(C)SC(F)(F)Cl
InChIInChI=1S/C5H9ClF2S/c1-3-4(2)9-5(6,7)8/h4H,3H2,1-2H3
InChIKeyNZMUSGVEYHGJCZ-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4,4,4-Trifluorobutyl methyl sulfide
CID 89333965
Butane, 1-[(trifluoromethyl)thio]-
CID 544786
Propane, 1-(3,3,3-trifluoro-1,2-dithiopropyl)-3-(chloromethyl)thio-
CID 593215
1,1,1-Trifluoro-4-methylsulfanylpentane
CID 23568574
1-(2,2-Difluoroethylsulfanyl)butane
CID 53744485
1-(Trifluoromethylsulfanyl)propane
CID 53807921
1-(2,2,2-Trifluoroethylsulfanyl)butane
CID 53851116
Butyl(difluoromethyl) sulfide
CID 53901942
Ethane;1,1,1-trifluoro-2-methylsulfanylpropane
CID 54001093
1-(Trifluoromethylsulfanyl)pentane
CID 54204196
3-Ethylsulfanyl-1,1,1-trifluoropropane
CID 59154834
1,1,1-Trifluoro-3-propan-2-ylsulfanylbutane
CID 59882037

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methyl]sulfanylbutane?
The IUPAC name of 2-[chloro(difluoro)methyl]sulfanylbutane (CID 154318946) is 2-[chloro(difluoro)methyl]sulfanylbutane.
What is the SMILES notation for 2-[chloro(difluoro)methyl]sulfanylbutane?
The canonical SMILES for 2-[chloro(difluoro)methyl]sulfanylbutane is CCC(C)SC(F)(F)Cl.
What is the InChIKey of 2-[chloro(difluoro)methyl]sulfanylbutane?
The InChIKey is NZMUSGVEYHGJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClF2S/c1-3-4(2)9-5(6,7)8/h4H,3H2,1-2H3.
What are the key properties of 2-[chloro(difluoro)methyl]sulfanylbutane?
2-[chloro(difluoro)methyl]sulfanylbutane has a molecular weight of 174.64 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methyl]sulfanylbutane is sourced from PubChem (CID 154318946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).