(E)-3,3-difluoro-7-methyloct-4-ene-2-thiol

C9H16F2S — CID 148725120

IUPAC(E)-3,3-difluoro-7-methyloct-4-ene-2-thiol
SMILESCC(C)C/C=C/C(F)(F)C(C)S
InChIInChI=1S/C9H16F2S/c1-7(2)5-4-6-9(10,11)8(3)12/h4,6-8,12H,5H2,1-3H3/b6-4+
InChIKeyNZVUORMWGSXNMH-GQCTYLIASA-N
MW194.29 g/mol
LogP3.54
Rot. Bonds4

About (E)-3,3-difluoro-7-methyloct-4-ene-2-thiol

(E)-3,3-difluoro-7-methyloct-4-ene-2-thiol (PubChem CID 148725120) has the molecular formula C9H16F2S and a molecular weight of 194.29 g/mol. Its IUPAC name is (E)-3,3-difluoro-7-methyloct-4-ene-2-thiol.

Molecular Properties

Compound Name(E)-3,3-difluoro-7-methyloct-4-ene-2-thiol
PubChem CID148725120
Molecular FormulaC9H16F2S
Molecular Weight194.29 g/mol
Exact Mass194.09
IUPAC Name(E)-3,3-difluoro-7-methyloct-4-ene-2-thiol
SMILESCC(C)C/C=C/C(F)(F)C(C)S
InChIInChI=1S/C9H16F2S/c1-7(2)5-4-6-9(10,11)8(3)12/h4,6-8,12H,5H2,1-3H3/b6-4+
InChIKeyNZVUORMWGSXNMH-GQCTYLIASA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.29
LogP ≤ 53.54
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

2,2-Difluorohex-4-ene-1-thiol
CID 123351213
(E)-1,1-difluoro-5-methyl-1-methylsulfanylhex-2-ene
CID 126735169
ethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol
CID 143345614
(E)-7,7-difluorooct-5-ene-2-thiol
CID 144463919
(E)-1,1-difluoro-5-methylhex-2-ene-1-thiol
CID 147068950
(Z)-2-(trifluoromethyl)pent-3-ene-1-thiol
CID 163779527
(E)-4-(tert-butyldisulfanyl)-1,1,1-trifluoro-5-methylhex-2-ene
CID 169964886
5,5-Difluoro-6-methylhept-3-ene-2-thiol
CID 173696435
(Z)-5,5-difluoro-6-methylhept-3-ene-2-thiol
CID 129288006
(1E,6E)-5,6-bis[(Z)-prop-1-enyl]-1-(trifluoromethylsulfanyl)nona-1,3,6-triene
CID 142128953
(4Z,6E)-1,1-difluoro-2-methylnona-4,6-diene-1-thiol
CID 143682823
5-Methylocta-2,6-diene-4-thiol
CID 123479290

Frequently Asked Questions

What is the IUPAC name of (E)-3,3-difluoro-7-methyloct-4-ene-2-thiol?
The IUPAC name of (E)-3,3-difluoro-7-methyloct-4-ene-2-thiol (CID 148725120) is (E)-3,3-difluoro-7-methyloct-4-ene-2-thiol.
What is the SMILES notation for (E)-3,3-difluoro-7-methyloct-4-ene-2-thiol?
The canonical SMILES for (E)-3,3-difluoro-7-methyloct-4-ene-2-thiol is CC(C)C/C=C/C(F)(F)C(C)S.
What is the InChIKey of (E)-3,3-difluoro-7-methyloct-4-ene-2-thiol?
The InChIKey is NZVUORMWGSXNMH-GQCTYLIASA-N. The full InChI is InChI=1S/C9H16F2S/c1-7(2)5-4-6-9(10,11)8(3)12/h4,6-8,12H,5H2,1-3H3/b6-4+.
What are the key properties of (E)-3,3-difluoro-7-methyloct-4-ene-2-thiol?
(E)-3,3-difluoro-7-methyloct-4-ene-2-thiol has a molecular weight of 194.29 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,3-difluoro-7-methyloct-4-ene-2-thiol is sourced from PubChem (CID 148725120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).