4,4-difluoropentane-2-thiol

C5H10F2S — CID 126710061

IUPAC4,4-difluoropentane-2-thiol
SMILESCC(S)CC(C)(F)F
InChIInChI=1S/C5H10F2S/c1-4(8)3-5(2,6)7/h4,8H,3H2,1-2H3
InChIKeyLDTGGVOZRXZERB-UHFFFAOYSA-N
MW140.20 g/mol
LogP2.35
Rot. Bonds2

About 4,4-difluoropentane-2-thiol

4,4-difluoropentane-2-thiol (PubChem CID 126710061) has the molecular formula C5H10F2S and a molecular weight of 140.20 g/mol. Its IUPAC name is 4,4-difluoropentane-2-thiol.

Molecular Properties

Compound Name4,4-difluoropentane-2-thiol
PubChem CID126710061
Molecular FormulaC5H10F2S
Molecular Weight140.20 g/mol
Exact Mass140.05
IUPAC Name4,4-difluoropentane-2-thiol
SMILESCC(S)CC(C)(F)F
InChIInChI=1S/C5H10F2S/c1-4(8)3-5(2,6)7/h4,8H,3H2,1-2H3
InChIKeyLDTGGVOZRXZERB-UHFFFAOYSA-N
XLogP2.35
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.20
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-Trifluoropropane-2-thiol
CID 15587763
4,4,4-Trifluorobutane-1-thiol
CID 21255083
Trifluoromethyl butyl disulfide
CID 546629
4,4,5,5,5-Pentafluoropentane-1-thiol
CID 11138000
Trifluoromethyl S-butyl disulfide
CID 545343
5-Fluoropentane-1-thiol
CID 3029712
1-Fluoropentane-2-thiol
CID 11622332
1-Fluoropentane-1-thiol
CID 21646665
1-Fluorobutane-1-thiol
CID 21652342
2,2-Difluoropropane-1-thiol
CID 23297515
5,5,5-Trifluoropentylmercaptan
CID 56604698
6,6,6-Trifluorohexylmercaptan
CID 56604702

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoropentane-2-thiol?
The IUPAC name of 4,4-difluoropentane-2-thiol (CID 126710061) is 4,4-difluoropentane-2-thiol.
What is the SMILES notation for 4,4-difluoropentane-2-thiol?
The canonical SMILES for 4,4-difluoropentane-2-thiol is CC(S)CC(C)(F)F.
What is the InChIKey of 4,4-difluoropentane-2-thiol?
The InChIKey is LDTGGVOZRXZERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F2S/c1-4(8)3-5(2,6)7/h4,8H,3H2,1-2H3.
What are the key properties of 4,4-difluoropentane-2-thiol?
4,4-difluoropentane-2-thiol has a molecular weight of 140.20 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoropentane-2-thiol is sourced from PubChem (CID 126710061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).