ethane;1,1,1-trifluoro-2-methylsulfanylpropane

C6H13F3S — CID 54001093

IUPACethane;1,1,1-trifluoro-2-methylsulfanylpropane
SMILESCC.CSC(C)C(F)(F)F
InChIInChI=1S/C4H7F3S.C2H6/c1-3(8-2)4(5,6)7;1-2/h3H,1-2H3;1-2H3
InChIKeyKLQYMMNOTUKKQW-UHFFFAOYSA-N
MW174.23 g/mol
LogP3.33
Rot. Bonds1

About ethane;1,1,1-trifluoro-2-methylsulfanylpropane

ethane;1,1,1-trifluoro-2-methylsulfanylpropane (PubChem CID 54001093) has the molecular formula C6H13F3S and a molecular weight of 174.23 g/mol. Its IUPAC name is ethane;1,1,1-trifluoro-2-methylsulfanylpropane.

Molecular Properties

Compound Nameethane;1,1,1-trifluoro-2-methylsulfanylpropane
PubChem CID54001093
Molecular FormulaC6H13F3S
Molecular Weight174.23 g/mol
Exact Mass174.07
IUPAC Nameethane;1,1,1-trifluoro-2-methylsulfanylpropane
SMILESCC.CSC(C)C(F)(F)F
InChIInChI=1S/C4H7F3S.C2H6/c1-3(8-2)4(5,6)7;1-2/h3H,1-2H3;1-2H3
InChIKeyKLQYMMNOTUKKQW-UHFFFAOYSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;1,1,1-trifluoro-2-methylsulfanylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1,1,1-trifluoro-2-methylpropane
CID 155727070
2-methyl-3-methylsulfanylbutan-2-ol
CID 15164380
2,2,3,3-tetramethyl-4-methylsulfanylpentane
CID 139501675
azane;1,1,1-trifluoropropan-2-ol
CID 172812336
1,1,1,3,3,3-hexafluoro-2-methylpropane
CID 158463707
1,1,1-trifluoropropan-2-ylphosphane
CID 174317925
4-methyl-3,5-bis[[(2R)-1,1,1-trifluoropropan-2-yl]sulfanyl]-1,2,4-triazole
CID 97235912
3-bromo-1,1,1-trifluoro-2-methylpropane
CID 71756869
1,1,1,2,2-pentafluoro-3-(3,3,4,4,4-pentafluorobutan-2-ylsulfanyl)butane
CID 87128143
2-methylpropane;(2R)-1,1,1-trifluoropropan-2-amine
CID 159945347
1,1,1-trifluoro-2-methoxy-3-methylbutane
CID 59790373
(2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-methylbutanoate
CID 6992670

Frequently Asked Questions

What is the IUPAC name of ethane;1,1,1-trifluoro-2-methylsulfanylpropane?
The IUPAC name of ethane;1,1,1-trifluoro-2-methylsulfanylpropane (CID 54001093) is ethane;1,1,1-trifluoro-2-methylsulfanylpropane.
What is the SMILES notation for ethane;1,1,1-trifluoro-2-methylsulfanylpropane?
The canonical SMILES for ethane;1,1,1-trifluoro-2-methylsulfanylpropane is CC.CSC(C)C(F)(F)F.
What is the InChIKey of ethane;1,1,1-trifluoro-2-methylsulfanylpropane?
The InChIKey is KLQYMMNOTUKKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3S.C2H6/c1-3(8-2)4(5,6)7;1-2/h3H,1-2H3;1-2H3.
What are the key properties of ethane;1,1,1-trifluoro-2-methylsulfanylpropane?
ethane;1,1,1-trifluoro-2-methylsulfanylpropane has a molecular weight of 174.23 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,1,1-trifluoro-2-methylsulfanylpropane is sourced from PubChem (CID 54001093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).