(4Z)-2-methyl-4-(3,3,3-trifluoropropylsulfanylmethylidene)heptane

C12H21F3S — CID 162576874

IUPAC(4Z)-2-methyl-4-(3,3,3-trifluoropropylsulfanylmethylidene)heptane
SMILESCCC/C(=C/SCCC(F)(F)F)CC(C)C
InChIInChI=1S/C12H21F3S/c1-4-5-11(8-10(2)3)9-16-7-6-12(13,14)15/h9-10H,4-8H2,1-3H3/b11-9-
InChIKeyFUIFWUZZAMGCFZ-LUAWRHEFSA-N
MW254.36 g/mol
LogP5.40
Rot. Bonds7

About (4Z)-2-methyl-4-(3,3,3-trifluoropropylsulfanylmethylidene)heptane

(4Z)-2-methyl-4-(3,3,3-trifluoropropylsulfanylmethylidene)heptane (PubChem CID 162576874) has the molecular formula C12H21F3S and a molecular weight of 254.36 g/mol. Its IUPAC name is (4Z)-2-methyl-4-(3,3,3-trifluoropropylsulfanylmethylidene)heptane.

Molecular Properties

Compound Name(4Z)-2-methyl-4-(3,3,3-trifluoropropylsulfanylmethylidene)heptane
PubChem CID162576874
Molecular FormulaC12H21F3S
Molecular Weight254.36 g/mol
Exact Mass254.13
IUPAC Name(4Z)-2-methyl-4-(3,3,3-trifluoropropylsulfanylmethylidene)heptane
SMILESCCC/C(=C/SCCC(F)(F)F)CC(C)C
InChIInChI=1S/C12H21F3S/c1-4-5-11(8-10(2)3)9-16-7-6-12(13,14)15/h9-10H,4-8H2,1-3H3/b11-9-
InChIKeyFUIFWUZZAMGCFZ-LUAWRHEFSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.36
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-methyl-4-(3,3,3-trifluoropropylsulfanylmethylidene)heptane?
The IUPAC name of (4Z)-2-methyl-4-(3,3,3-trifluoropropylsulfanylmethylidene)heptane (CID 162576874) is (4Z)-2-methyl-4-(3,3,3-trifluoropropylsulfanylmethylidene)heptane.
What is the SMILES notation for (4Z)-2-methyl-4-(3,3,3-trifluoropropylsulfanylmethylidene)heptane?
The canonical SMILES for (4Z)-2-methyl-4-(3,3,3-trifluoropropylsulfanylmethylidene)heptane is CCC/C(=C/SCCC(F)(F)F)CC(C)C.
What is the InChIKey of (4Z)-2-methyl-4-(3,3,3-trifluoropropylsulfanylmethylidene)heptane?
The InChIKey is FUIFWUZZAMGCFZ-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H21F3S/c1-4-5-11(8-10(2)3)9-16-7-6-12(13,14)15/h9-10H,4-8H2,1-3H3/b11-9-.
What are the key properties of (4Z)-2-methyl-4-(3,3,3-trifluoropropylsulfanylmethylidene)heptane?
(4Z)-2-methyl-4-(3,3,3-trifluoropropylsulfanylmethylidene)heptane has a molecular weight of 254.36 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-methyl-4-(3,3,3-trifluoropropylsulfanylmethylidene)heptane is sourced from PubChem (CID 162576874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).