1-chloro-2,2-difluorobutane;1-fluoro-3-hydroxysulfanylpropane

C7H14ClF3OS — CID 174739215

IUPAC1-chloro-2,2-difluorobutane;1-fluoro-3-hydroxysulfanylpropane
SMILESCCC(F)(F)CCl.OSCCCF
InChIInChI=1S/C4H7ClF2.C3H7FOS/c1-2-4(6,7)3-5;4-2-1-3-6-5/h2-3H2,1H3;5H,1-3H2
InChIKeyBMSIDWFEQJKAIA-UHFFFAOYSA-N
MW238.70 g/mol
LogP3.82
Rot. Bonds5

About 1-chloro-2,2-difluorobutane;1-fluoro-3-hydroxysulfanylpropane

1-chloro-2,2-difluorobutane;1-fluoro-3-hydroxysulfanylpropane (PubChem CID 174739215) has the molecular formula C7H14ClF3OS and a molecular weight of 238.70 g/mol. Its IUPAC name is 1-chloro-2,2-difluorobutane;1-fluoro-3-hydroxysulfanylpropane.

Molecular Properties

Compound Name1-chloro-2,2-difluorobutane;1-fluoro-3-hydroxysulfanylpropane
PubChem CID174739215
Molecular FormulaC7H14ClF3OS
Molecular Weight238.70 g/mol
Exact Mass238.04
IUPAC Name1-chloro-2,2-difluorobutane;1-fluoro-3-hydroxysulfanylpropane
SMILESCCC(F)(F)CCl.OSCCCF
InChIInChI=1S/C4H7ClF2.C3H7FOS/c1-2-4(6,7)3-5;4-2-1-3-6-5/h2-3H2,1H3;5H,1-3H2
InChIKeyBMSIDWFEQJKAIA-UHFFFAOYSA-N
XLogP3.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.70
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,2-difluorobutane;1-fluoro-3-hydroxysulfanylpropane?
The IUPAC name of 1-chloro-2,2-difluorobutane;1-fluoro-3-hydroxysulfanylpropane (CID 174739215) is 1-chloro-2,2-difluorobutane;1-fluoro-3-hydroxysulfanylpropane.
What is the SMILES notation for 1-chloro-2,2-difluorobutane;1-fluoro-3-hydroxysulfanylpropane?
The canonical SMILES for 1-chloro-2,2-difluorobutane;1-fluoro-3-hydroxysulfanylpropane is CCC(F)(F)CCl.OSCCCF.
What is the InChIKey of 1-chloro-2,2-difluorobutane;1-fluoro-3-hydroxysulfanylpropane?
The InChIKey is BMSIDWFEQJKAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClF2.C3H7FOS/c1-2-4(6,7)3-5;4-2-1-3-6-5/h2-3H2,1H3;5H,1-3H2.
What are the key properties of 1-chloro-2,2-difluorobutane;1-fluoro-3-hydroxysulfanylpropane?
1-chloro-2,2-difluorobutane;1-fluoro-3-hydroxysulfanylpropane has a molecular weight of 238.70 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,2-difluorobutane;1-fluoro-3-hydroxysulfanylpropane is sourced from PubChem (CID 174739215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).