4-(difluoromethoxy)butane-2-thiol

C5H10F2OS — CID 139292258

IUPAC4-(difluoromethoxy)butane-2-thiol
SMILESCC(S)CCOC(F)F
InChIInChI=1S/C5H10F2OS/c1-4(9)2-3-8-5(6)7/h4-5,9H,2-3H2,1H3
InChIKeyXSRZXSGIHLQBCL-UHFFFAOYSA-N
MW156.20 g/mol
LogP1.93
Rot. Bonds4

About 4-(difluoromethoxy)butane-2-thiol

4-(difluoromethoxy)butane-2-thiol (PubChem CID 139292258) has the molecular formula C5H10F2OS and a molecular weight of 156.20 g/mol. Its IUPAC name is 4-(difluoromethoxy)butane-2-thiol.

Molecular Properties

Compound Name4-(difluoromethoxy)butane-2-thiol
PubChem CID139292258
Molecular FormulaC5H10F2OS
Molecular Weight156.20 g/mol
Exact Mass156.04
IUPAC Name4-(difluoromethoxy)butane-2-thiol
SMILESCC(S)CCOC(F)F
InChIInChI=1S/C5H10F2OS/c1-4(9)2-3-8-5(6)7/h4-5,9H,2-3H2,1H3
InChIKeyXSRZXSGIHLQBCL-UHFFFAOYSA-N
XLogP1.93
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)butane-2-thiol?
The IUPAC name of 4-(difluoromethoxy)butane-2-thiol (CID 139292258) is 4-(difluoromethoxy)butane-2-thiol.
What is the SMILES notation for 4-(difluoromethoxy)butane-2-thiol?
The canonical SMILES for 4-(difluoromethoxy)butane-2-thiol is CC(S)CCOC(F)F.
What is the InChIKey of 4-(difluoromethoxy)butane-2-thiol?
The InChIKey is XSRZXSGIHLQBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F2OS/c1-4(9)2-3-8-5(6)7/h4-5,9H,2-3H2,1H3.
What are the key properties of 4-(difluoromethoxy)butane-2-thiol?
4-(difluoromethoxy)butane-2-thiol has a molecular weight of 156.20 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)butane-2-thiol is sourced from PubChem (CID 139292258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).