3,3-difluoro-4-methylpent-4-ene-2-thiol

C6H10F2S — CID 91356108

IUPAC3,3-difluoro-4-methylpent-4-ene-2-thiol
SMILESC=C(C)C(F)(F)C(C)S
InChIInChI=1S/C6H10F2S/c1-4(2)6(7,8)5(3)9/h5,9H,1H2,2-3H3
InChIKeyVAQFBGMFKJLFSA-UHFFFAOYSA-N
MW152.21 g/mol
LogP2.52
Rot. Bonds2

About 3,3-difluoro-4-methylpent-4-ene-2-thiol

3,3-difluoro-4-methylpent-4-ene-2-thiol (PubChem CID 91356108) has the molecular formula C6H10F2S and a molecular weight of 152.21 g/mol. Its IUPAC name is 3,3-difluoro-4-methylpent-4-ene-2-thiol.

Molecular Properties

Compound Name3,3-difluoro-4-methylpent-4-ene-2-thiol
PubChem CID91356108
Molecular FormulaC6H10F2S
Molecular Weight152.21 g/mol
Exact Mass152.05
IUPAC Name3,3-difluoro-4-methylpent-4-ene-2-thiol
SMILESC=C(C)C(F)(F)C(C)S
InChIInChI=1S/C6H10F2S/c1-4(2)6(7,8)5(3)9/h5,9H,1H2,2-3H3
InChIKeyVAQFBGMFKJLFSA-UHFFFAOYSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-methylpent-4-ene-2-thiol?
The IUPAC name of 3,3-difluoro-4-methylpent-4-ene-2-thiol (CID 91356108) is 3,3-difluoro-4-methylpent-4-ene-2-thiol.
What is the SMILES notation for 3,3-difluoro-4-methylpent-4-ene-2-thiol?
The canonical SMILES for 3,3-difluoro-4-methylpent-4-ene-2-thiol is C=C(C)C(F)(F)C(C)S.
What is the InChIKey of 3,3-difluoro-4-methylpent-4-ene-2-thiol?
The InChIKey is VAQFBGMFKJLFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2S/c1-4(2)6(7,8)5(3)9/h5,9H,1H2,2-3H3.
What are the key properties of 3,3-difluoro-4-methylpent-4-ene-2-thiol?
3,3-difluoro-4-methylpent-4-ene-2-thiol has a molecular weight of 152.21 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-methylpent-4-ene-2-thiol is sourced from PubChem (CID 91356108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).