2-(1,2,2-trifluoroethenoxy)propane-2-thiol

C5H7F3OS — CID 155019891

IUPAC2-(1,2,2-trifluoroethenoxy)propane-2-thiol
SMILESCC(C)(S)OC(F)=C(F)F
InChIInChI=1S/C5H7F3OS/c1-5(2,10)9-4(8)3(6)7/h10H,1-2H3
InChIKeyVYJJZUTWBCEZDB-UHFFFAOYSA-N
MW172.17 g/mol
LogP2.70
Rot. Bonds2

About 2-(1,2,2-trifluoroethenoxy)propane-2-thiol

2-(1,2,2-trifluoroethenoxy)propane-2-thiol (PubChem CID 155019891) has the molecular formula C5H7F3OS and a molecular weight of 172.17 g/mol. Its IUPAC name is 2-(1,2,2-trifluoroethenoxy)propane-2-thiol.

Molecular Properties

Compound Name2-(1,2,2-trifluoroethenoxy)propane-2-thiol
PubChem CID155019891
Molecular FormulaC5H7F3OS
Molecular Weight172.17 g/mol
Exact Mass172.02
IUPAC Name2-(1,2,2-trifluoroethenoxy)propane-2-thiol
SMILESCC(C)(S)OC(F)=C(F)F
InChIInChI=1S/C5H7F3OS/c1-5(2,10)9-4(8)3(6)7/h10H,1-2H3
InChIKeyVYJJZUTWBCEZDB-UHFFFAOYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.17
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)pentane
CID 88551399
1-[[[[[[difluoro(1,2,2-trifluoroethenoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-difluoromethoxy]-difluoromethoxy]-difluoromethoxy]-1,2,2-trifluoroethene
CID 175843113
1,1,2,2-tetrafluoro-1-(1,2,2-trifluoroethenoxy)ethane
CID 14150208
1-[difluoro(trifluoromethoxy)methoxy]-1,2,2-trifluoroethene
CID 71405026
methyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate
CID 11403991
methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate
CID 11058590
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31-trihexacontafluoro-31-(1,2,2-trifluoroethenoxy)hentriacontane
CID 175893093
1,1,2,2,3,3-hexafluoro-1-(1,2,2-trifluoroethenoxy)propane
CID 6365941
2-sulfanylpropan-2-yl butanoate
CID 142081562
1-[2-[difluoro(1,2,2-trifluoroethenoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoro-2-(1,2,2-trifluoroethenoxy)ethane
CID 175691538
1,1,2,3,3,4,4,5,5-nonafluoro-5-(1,2,2-trifluoroethenoxy)pent-1-ene
CID 14496010
4,4-dichloro-1,1,2,3,3-pentafluoro-4-(1,2,2-trifluoroethenoxy)but-1-ene
CID 15510226

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,2-trifluoroethenoxy)propane-2-thiol?
The IUPAC name of 2-(1,2,2-trifluoroethenoxy)propane-2-thiol (CID 155019891) is 2-(1,2,2-trifluoroethenoxy)propane-2-thiol.
What is the SMILES notation for 2-(1,2,2-trifluoroethenoxy)propane-2-thiol?
The canonical SMILES for 2-(1,2,2-trifluoroethenoxy)propane-2-thiol is CC(C)(S)OC(F)=C(F)F.
What is the InChIKey of 2-(1,2,2-trifluoroethenoxy)propane-2-thiol?
The InChIKey is VYJJZUTWBCEZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3OS/c1-5(2,10)9-4(8)3(6)7/h10H,1-2H3.
What are the key properties of 2-(1,2,2-trifluoroethenoxy)propane-2-thiol?
2-(1,2,2-trifluoroethenoxy)propane-2-thiol has a molecular weight of 172.17 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2-trifluoroethenoxy)propane-2-thiol is sourced from PubChem (CID 155019891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).