ethane;3,4,4-trifluorobut-3-ene-1-thiol

C6H11F3S — CID 145203961

IUPACethane;3,4,4-trifluorobut-3-ene-1-thiol
SMILESCC.FC(F)=C(F)CCS
InChIInChI=1S/C4H5F3S.C2H6/c5-3(1-2-8)4(6)7;1-2/h8H,1-2H2;1-2H3
InChIKeyCRMFBDNGGGJWRK-UHFFFAOYSA-N
MW172.22 g/mol
LogP3.41
Rot. Bonds2

About ethane;3,4,4-trifluorobut-3-ene-1-thiol

ethane;3,4,4-trifluorobut-3-ene-1-thiol (PubChem CID 145203961) has the molecular formula C6H11F3S and a molecular weight of 172.22 g/mol. Its IUPAC name is ethane;3,4,4-trifluorobut-3-ene-1-thiol.

Molecular Properties

Compound Nameethane;3,4,4-trifluorobut-3-ene-1-thiol
PubChem CID145203961
Molecular FormulaC6H11F3S
Molecular Weight172.22 g/mol
Exact Mass172.05
IUPAC Nameethane;3,4,4-trifluorobut-3-ene-1-thiol
SMILESCC.FC(F)=C(F)CCS
InChIInChI=1S/C4H5F3S.C2H6/c5-3(1-2-8)4(6)7;1-2/h8H,1-2H2;1-2H3
InChIKeyCRMFBDNGGGJWRK-UHFFFAOYSA-N
XLogP3.41
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 53.41
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 ethane;3,4,4-trifluorobut-3-ene-1-thiol?
The IUPAC name of ethane;3,4,4-trifluorobut-3-ene-1-thiol (CID 145203961) is ethane;3,4,4-trifluorobut-3-ene-1-thiol.
What is the SMILES notation for ethane;3,4,4-trifluorobut-3-ene-1-thiol?
The canonical SMILES for ethane;3,4,4-trifluorobut-3-ene-1-thiol is CC.FC(F)=C(F)CCS.
What is the InChIKey of ethane;3,4,4-trifluorobut-3-ene-1-thiol?
The InChIKey is CRMFBDNGGGJWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3S.C2H6/c5-3(1-2-8)4(6)7;1-2/h8H,1-2H2;1-2H3.
What are the key properties of ethane;3,4,4-trifluorobut-3-ene-1-thiol?
ethane;3,4,4-trifluorobut-3-ene-1-thiol has a molecular weight of 172.22 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,4,4-trifluorobut-3-ene-1-thiol is sourced from PubChem (CID 145203961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).