N-[(4Z,6E)-8,8-difluoro-7-methylocta-4,6-dien-1-yn-3-yl]methanethioamide

C10H11F2NS — CID 163863357

IUPACN-[(4Z,6E)-8,8-difluoro-7-methylocta-4,6-dien-1-yn-3-yl]methanethioamide
SMILESC#CC(/C=C\C=C(/C)C(F)F)NC=S
InChIInChI=1S/C10H11F2NS/c1-3-9(13-7-14)6-4-5-8(2)10(11)12/h1,4-7,9-10H,2H3,(H,13,14)/b6-4-,8-5+
InChIKeyPEMMUEDDKVHIQM-QXMOYCCXSA-N
MW215.27 g/mol
LogP2.30
Rot. Bonds5

About N-[(4Z,6E)-8,8-difluoro-7-methylocta-4,6-dien-1-yn-3-yl]methanethioamide

N-[(4Z,6E)-8,8-difluoro-7-methylocta-4,6-dien-1-yn-3-yl]methanethioamide (PubChem CID 163863357) has the molecular formula C10H11F2NS and a molecular weight of 215.27 g/mol. Its IUPAC name is N-[(4Z,6E)-8,8-difluoro-7-methylocta-4,6-dien-1-yn-3-yl]methanethioamide.

Molecular Properties

Compound NameN-[(4Z,6E)-8,8-difluoro-7-methylocta-4,6-dien-1-yn-3-yl]methanethioamide
PubChem CID163863357
Molecular FormulaC10H11F2NS
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC NameN-[(4Z,6E)-8,8-difluoro-7-methylocta-4,6-dien-1-yn-3-yl]methanethioamide
SMILESC#CC(/C=C\C=C(/C)C(F)F)NC=S
InChIInChI=1S/C10H11F2NS/c1-3-9(13-7-14)6-4-5-8(2)10(11)12/h1,4-7,9-10H,2H3,(H,13,14)/b6-4-,8-5+
InChIKeyPEMMUEDDKVHIQM-QXMOYCCXSA-N
XLogP2.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]methanethioamide
CID 142153689

Frequently Asked Questions

What is the IUPAC name of N-[(4Z,6E)-8,8-difluoro-7-methylocta-4,6-dien-1-yn-3-yl]methanethioamide?
The IUPAC name of N-[(4Z,6E)-8,8-difluoro-7-methylocta-4,6-dien-1-yn-3-yl]methanethioamide (CID 163863357) is N-[(4Z,6E)-8,8-difluoro-7-methylocta-4,6-dien-1-yn-3-yl]methanethioamide.
What is the SMILES notation for N-[(4Z,6E)-8,8-difluoro-7-methylocta-4,6-dien-1-yn-3-yl]methanethioamide?
The canonical SMILES for N-[(4Z,6E)-8,8-difluoro-7-methylocta-4,6-dien-1-yn-3-yl]methanethioamide is C#CC(/C=C\C=C(/C)C(F)F)NC=S.
What is the InChIKey of N-[(4Z,6E)-8,8-difluoro-7-methylocta-4,6-dien-1-yn-3-yl]methanethioamide?
The InChIKey is PEMMUEDDKVHIQM-QXMOYCCXSA-N. The full InChI is InChI=1S/C10H11F2NS/c1-3-9(13-7-14)6-4-5-8(2)10(11)12/h1,4-7,9-10H,2H3,(H,13,14)/b6-4-,8-5+.
What are the key properties of N-[(4Z,6E)-8,8-difluoro-7-methylocta-4,6-dien-1-yn-3-yl]methanethioamide?
N-[(4Z,6E)-8,8-difluoro-7-methylocta-4,6-dien-1-yn-3-yl]methanethioamide has a molecular weight of 215.27 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z,6E)-8,8-difluoro-7-methylocta-4,6-dien-1-yn-3-yl]methanethioamide is sourced from PubChem (CID 163863357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).