(E)-1,1-difluoro-5-methylhex-2-ene-1-thiol

C7H12F2S — CID 147068950

IUPAC(E)-1,1-difluoro-5-methylhex-2-ene-1-thiol
SMILESCC(C)C/C=C/C(F)(F)S
InChIInChI=1S/C7H12F2S/c1-6(2)4-3-5-7(8,9)10/h3,5-6,10H,4H2,1-2H3/b5-3+
InChIKeyBEQZEGDHLOKLKL-HWKANZROSA-N
MW166.24 g/mol
LogP3.11
Rot. Bonds3

About (E)-1,1-difluoro-5-methylhex-2-ene-1-thiol

(E)-1,1-difluoro-5-methylhex-2-ene-1-thiol (PubChem CID 147068950) has the molecular formula C7H12F2S and a molecular weight of 166.24 g/mol. Its IUPAC name is (E)-1,1-difluoro-5-methylhex-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-1,1-difluoro-5-methylhex-2-ene-1-thiol
PubChem CID147068950
Molecular FormulaC7H12F2S
Molecular Weight166.24 g/mol
Exact Mass166.06
IUPAC Name(E)-1,1-difluoro-5-methylhex-2-ene-1-thiol
SMILESCC(C)C/C=C/C(F)(F)S
InChIInChI=1S/C7H12F2S/c1-6(2)4-3-5-7(8,9)10/h3,5-6,10H,4H2,1-2H3/b5-3+
InChIKeyBEQZEGDHLOKLKL-HWKANZROSA-N
XLogP3.11
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 53.11
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)-1,1,1-trifluoro-5-methylhex-2-ene
CID 60108362
(Z)-6,6,6-trifluoro-5-methylhex-2-ene
CID 87073958
2,2-Difluorohex-4-ene-1-thiol
CID 123351213
6,6,6-Trifluoro-5-methylhex-2-ene
CID 123626232
(E)-1,1-difluoro-5-methyl-1-methylsulfanylhex-2-ene
CID 126735169
(E)-6,6,6-trifluoro-4-methylhex-2-ene
CID 147434712
(E)-4,4-difluoro-5-methylhex-2-ene
CID 147993318
(E)-3,3-difluoro-7-methyloct-4-ene-2-thiol
CID 148725120
(Z)-4,4-difluoro-5-methylhex-2-ene
CID 163662405
(Z)-2-(trifluoromethyl)pent-3-ene-1-thiol
CID 163779527
5,5-Difluoro-6-methylhept-3-ene-2-thiol
CID 173696435
(E)-6,6,6-trifluoro-5-methylhex-2-ene
CID 173913743

Frequently Asked Questions

What is the IUPAC name of (E)-1,1-difluoro-5-methylhex-2-ene-1-thiol?
The IUPAC name of (E)-1,1-difluoro-5-methylhex-2-ene-1-thiol (CID 147068950) is (E)-1,1-difluoro-5-methylhex-2-ene-1-thiol.
What is the SMILES notation for (E)-1,1-difluoro-5-methylhex-2-ene-1-thiol?
The canonical SMILES for (E)-1,1-difluoro-5-methylhex-2-ene-1-thiol is CC(C)C/C=C/C(F)(F)S.
What is the InChIKey of (E)-1,1-difluoro-5-methylhex-2-ene-1-thiol?
The InChIKey is BEQZEGDHLOKLKL-HWKANZROSA-N. The full InChI is InChI=1S/C7H12F2S/c1-6(2)4-3-5-7(8,9)10/h3,5-6,10H,4H2,1-2H3/b5-3+.
What are the key properties of (E)-1,1-difluoro-5-methylhex-2-ene-1-thiol?
(E)-1,1-difluoro-5-methylhex-2-ene-1-thiol has a molecular weight of 166.24 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1-difluoro-5-methylhex-2-ene-1-thiol is sourced from PubChem (CID 147068950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).