2,2-difluorohex-4-ene-1-thiol

C6H10F2S — CID 123351213

IUPAC2,2-difluorohex-4-ene-1-thiol
SMILESCC=CCC(F)(F)CS
InChIInChI=1S/C6H10F2S/c1-2-3-4-6(7,8)5-9/h2-3,9H,4-5H2,1H3
InChIKeyBKOCVVDYXIDULM-UHFFFAOYSA-N
MW152.21 g/mol
LogP2.52
Rot. Bonds3

About 2,2-difluorohex-4-ene-1-thiol

2,2-difluorohex-4-ene-1-thiol (PubChem CID 123351213) has the molecular formula C6H10F2S and a molecular weight of 152.21 g/mol. Its IUPAC name is 2,2-difluorohex-4-ene-1-thiol.

Molecular Properties

Compound Name2,2-difluorohex-4-ene-1-thiol
PubChem CID123351213
Molecular FormulaC6H10F2S
Molecular Weight152.21 g/mol
Exact Mass152.05
IUPAC Name2,2-difluorohex-4-ene-1-thiol
SMILESCC=CCC(F)(F)CS
InChIInChI=1S/C6H10F2S/c1-2-3-4-6(7,8)5-9/h2-3,9H,4-5H2,1H3
InChIKeyBKOCVVDYXIDULM-UHFFFAOYSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.21
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene
CID 87187640
(2E)-5-fluorohepta-2,6-diene-2-thiol
CID 89391231
7,7-Difluorohept-2-ene-1-thiol
CID 91403533
4,4,5,5,6,6,6-Heptafluoro-1-methylsulfanylhex-2-ene
CID 91562919
6-Fluorohept-4-ene-3-thiol
CID 123252453
4-Fluoropent-3-ene-2-thiol
CID 123618861
(Z)-1-fluorohept-2-ene-4-thiol
CID 139395144
1-(Trifluoromethylsulfanyl)hept-3-ene
CID 141487420
(E)-7,7-difluorooct-5-ene-2-thiol
CID 144463919
(E)-1,1-difluoro-5-methylhex-2-ene-1-thiol
CID 147068950
(E)-3,3-difluoro-7-methyloct-4-ene-2-thiol
CID 148725120
(Z)-5,5-difluorodec-3-ene-2-thiol
CID 153294078

Frequently Asked Questions

What is the IUPAC name of 2,2-difluorohex-4-ene-1-thiol?
The IUPAC name of 2,2-difluorohex-4-ene-1-thiol (CID 123351213) is 2,2-difluorohex-4-ene-1-thiol.
What is the SMILES notation for 2,2-difluorohex-4-ene-1-thiol?
The canonical SMILES for 2,2-difluorohex-4-ene-1-thiol is CC=CCC(F)(F)CS.
What is the InChIKey of 2,2-difluorohex-4-ene-1-thiol?
The InChIKey is BKOCVVDYXIDULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2S/c1-2-3-4-6(7,8)5-9/h2-3,9H,4-5H2,1H3.
What are the key properties of 2,2-difluorohex-4-ene-1-thiol?
2,2-difluorohex-4-ene-1-thiol has a molecular weight of 152.21 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorohex-4-ene-1-thiol is sourced from PubChem (CID 123351213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).