4-(2,2-difluoroethoxy)butane-1-thiol

C6H12F2OS — CID 82010283

IUPAC4-(2,2-difluoroethoxy)butane-1-thiol
SMILESFC(F)COCCCCS
InChIInChI=1S/C6H12F2OS/c7-6(8)5-9-3-1-2-4-10/h6,10H,1-5H2
InChIKeyDDJZNZRDUSOXPA-UHFFFAOYSA-N
MW170.22 g/mol
LogP1.98
Rot. Bonds6

About 4-(2,2-difluoroethoxy)butane-1-thiol

4-(2,2-difluoroethoxy)butane-1-thiol (PubChem CID 82010283) has the molecular formula C6H12F2OS and a molecular weight of 170.22 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)butane-1-thiol.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)butane-1-thiol
PubChem CID82010283
Molecular FormulaC6H12F2OS
Molecular Weight170.22 g/mol
Exact Mass170.06
IUPAC Name4-(2,2-difluoroethoxy)butane-1-thiol
SMILESFC(F)COCCCCS
InChIInChI=1S/C6H12F2OS/c7-6(8)5-9-3-1-2-4-10/h6,10H,1-5H2
InChIKeyDDJZNZRDUSOXPA-UHFFFAOYSA-N
XLogP1.98
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(2,2-difluoroethoxy)hexan-1-amine
CID 82006295
4-(2-silyl-2-sulfanylethoxy)butane-1-thiol
CID 175153051
2-[2-[2-[2-[2-(2,2-difluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,1-difluoroethane
CID 170162541
3-(2,2-difluoroethoxy)propan-1-amine;hydrochloride
CID 71756154
6-[2-(2-methylpropoxy)ethoxy]hexane-1-thiol
CID 106451165
(2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol
CID 101466075
9-(2,2,2-trifluoroethoxy)nonane-1-thiol
CID 71363525
5-(2,2-difluoroethoxy)pentanehydrazide
CID 82009779
N'-[3-(2,2-difluoroethoxy)propyl]propane-1,3-diamine
CID 103208149
6-(2,2-difluoroethoxy)-2,2-dimethylhexanoic acid
CID 106714392
3-(5-sulfanylpentoxy)propanal
CID 177265933
2-(2,2-difluoroethoxy)ethanesulfonyl chloride
CID 75480959

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)butane-1-thiol?
The IUPAC name of 4-(2,2-difluoroethoxy)butane-1-thiol (CID 82010283) is 4-(2,2-difluoroethoxy)butane-1-thiol.
What is the SMILES notation for 4-(2,2-difluoroethoxy)butane-1-thiol?
The canonical SMILES for 4-(2,2-difluoroethoxy)butane-1-thiol is FC(F)COCCCCS.
What is the InChIKey of 4-(2,2-difluoroethoxy)butane-1-thiol?
The InChIKey is DDJZNZRDUSOXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2OS/c7-6(8)5-9-3-1-2-4-10/h6,10H,1-5H2.
What are the key properties of 4-(2,2-difluoroethoxy)butane-1-thiol?
4-(2,2-difluoroethoxy)butane-1-thiol has a molecular weight of 170.22 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)butane-1-thiol is sourced from PubChem (CID 82010283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).