1-ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane

C12H19F3S — CID 163917748

IUPAC1-ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane
SMILESCC=C1CCC(CSCCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3S/c1-2-10-3-5-11(6-4-10)9-16-8-7-12(13,14)15/h2,11H,3-9H2,1H3/b10-2-
InChIKeyQXSCSUKLDOYXMA-SGAXSIHGSA-N
MW252.34 g/mol
LogP4.81
Rot. Bonds4

About 1-ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane

1-ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane (PubChem CID 163917748) has the molecular formula C12H19F3S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane.

Molecular Properties

Compound Name1-ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane
PubChem CID163917748
Molecular FormulaC12H19F3S
Molecular Weight252.34 g/mol
Exact Mass252.12
IUPAC Name1-ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane
SMILESCC=C1CCC(CSCCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3S/c1-2-10-3-5-11(6-4-10)9-16-8-7-12(13,14)15/h2,11H,3-9H2,1H3/b10-2-
InChIKeyQXSCSUKLDOYXMA-SGAXSIHGSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane?
The IUPAC name of 1-ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane (CID 163917748) is 1-ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane.
What is the SMILES notation for 1-ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane?
The canonical SMILES for 1-ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane is CC=C1CCC(CSCCC(F)(F)F)CC1.
What is the InChIKey of 1-ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane?
The InChIKey is QXSCSUKLDOYXMA-SGAXSIHGSA-N. The full InChI is InChI=1S/C12H19F3S/c1-2-10-3-5-11(6-4-10)9-16-8-7-12(13,14)15/h2,11H,3-9H2,1H3/b10-2-.
What are the key properties of 1-ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane?
1-ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane has a molecular weight of 252.34 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylidene-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexane is sourced from PubChem (CID 163917748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).