(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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Related Compounds

CID 90922567
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CID 91016548
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CID 155274520
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CID 170354868
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CID 102296494
CID 102296494
CID 162565819
CID 162565819
CID 89305724
CID 89305724
CID 130374618
CID 130374618
CID 132186990
CID 132186990
CID 138511379
CID 138511379
CID 143502220
CID 143502220

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).