1,1-difluorobutane-1-thiol

C4H8F2S — CID 87189808

IUPAC1,1-difluorobutane-1-thiol
SMILESCCCC(F)(F)S
InChIInChI=1S/C4H8F2S/c1-2-3-4(5,6)7/h7H,2-3H2,1H3
InChIKeyXZLAJHQCLQCODO-UHFFFAOYSA-N
MW126.17 g/mol
LogP2.31
Rot. Bonds2

About 1,1-difluorobutane-1-thiol

1,1-difluorobutane-1-thiol (PubChem CID 87189808) has the molecular formula C4H8F2S and a molecular weight of 126.17 g/mol. Its IUPAC name is 1,1-difluorobutane-1-thiol.

Molecular Properties

Compound Name1,1-difluorobutane-1-thiol
PubChem CID87189808
Molecular FormulaC4H8F2S
Molecular Weight126.17 g/mol
Exact Mass126.03
IUPAC Name1,1-difluorobutane-1-thiol
SMILESCCCC(F)(F)S
InChIInChI=1S/C4H8F2S/c1-2-3-4(5,6)7/h7H,2-3H2,1H3
InChIKeyXZLAJHQCLQCODO-UHFFFAOYSA-N
XLogP2.31
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.17
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1,1-difluorobutane-1-thiol?
The IUPAC name of 1,1-difluorobutane-1-thiol (CID 87189808) is 1,1-difluorobutane-1-thiol.
What is the SMILES notation for 1,1-difluorobutane-1-thiol?
The canonical SMILES for 1,1-difluorobutane-1-thiol is CCCC(F)(F)S.
What is the InChIKey of 1,1-difluorobutane-1-thiol?
The InChIKey is XZLAJHQCLQCODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F2S/c1-2-3-4(5,6)7/h7H,2-3H2,1H3.
What are the key properties of 1,1-difluorobutane-1-thiol?
1,1-difluorobutane-1-thiol has a molecular weight of 126.17 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluorobutane-1-thiol is sourced from PubChem (CID 87189808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).