[(3E,5Z)-6-methylocta-1,3,5-trien-3-yl] thiohypofluorite

C9H13FS — CID 142113091

IUPAC[(3E,5Z)-6-methylocta-1,3,5-trien-3-yl] thiohypofluorite
SMILESC=C/C(=C\C=C(\C)CC)SF
InChIInChI=1S/C9H13FS/c1-4-8(3)6-7-9(5-2)11-10/h5-7H,2,4H2,1,3H3/b8-6-,9-7+
InChIKeyDATHBZFWENCDNM-MKKAVFGOSA-N
MW172.27 g/mol
LogP4.03
Rot. Bonds4

About [(3E,5Z)-6-methylocta-1,3,5-trien-3-yl] thiohypofluorite

[(3E,5Z)-6-methylocta-1,3,5-trien-3-yl] thiohypofluorite (PubChem CID 142113091) has the molecular formula C9H13FS and a molecular weight of 172.27 g/mol. Its IUPAC name is [(3E,5Z)-6-methylocta-1,3,5-trien-3-yl] thiohypofluorite.

Molecular Properties

Compound Name[(3E,5Z)-6-methylocta-1,3,5-trien-3-yl] thiohypofluorite
PubChem CID142113091
Molecular FormulaC9H13FS
Molecular Weight172.27 g/mol
Exact Mass172.07
IUPAC Name[(3E,5Z)-6-methylocta-1,3,5-trien-3-yl] thiohypofluorite
SMILESC=C/C(=C\C=C(\C)CC)SF
InChIInChI=1S/C9H13FS/c1-4-8(3)6-7-9(5-2)11-10/h5-7H,2,4H2,1,3H3/b8-6-,9-7+
InChIKeyDATHBZFWENCDNM-MKKAVFGOSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-triene-2-thiol
CID 88863446
[(1Z,3Z)-3-propan-2-ylhexa-1,3,5-trienyl] thiohypofluorite
CID 129146729
[(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite
CID 134242094
[(3E)-4-methylhexa-1,3-dien-3-yl] thiohypofluorite
CID 137511422
3-Fluoro-2-methylcyclohepta-1,3,5-triene-1-thiol
CID 141768819
(5-Methylcyclohepta-1,4,6-trien-1-yl) thiohypofluorite
CID 141805829
[(2E,4Z)-2-ethenylhepta-2,4-dienyl] thiohypofluorite
CID 141824765
(3Z,5E)-5-(trifluoromethyl)hepta-3,5-diene-2-thione
CID 142006488
[(1E,3Z,5Z)-4-ethylhepta-1,3,5-trienyl] thiohypofluorite
CID 142113242
[(1E,3Z,5Z)-3,5-dimethylocta-1,3,5-trienyl] thiohypofluorite
CID 143597734
[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]-trifluoro-lambda4-sulfane
CID 143617726
pentafluoro-[(3E,5Z)-octa-3,5-dien-4-yl]-lambda6-sulfane
CID 143815686

Frequently Asked Questions

What is the IUPAC name of [(3E,5Z)-6-methylocta-1,3,5-trien-3-yl] thiohypofluorite?
The IUPAC name of [(3E,5Z)-6-methylocta-1,3,5-trien-3-yl] thiohypofluorite (CID 142113091) is [(3E,5Z)-6-methylocta-1,3,5-trien-3-yl] thiohypofluorite.
What is the SMILES notation for [(3E,5Z)-6-methylocta-1,3,5-trien-3-yl] thiohypofluorite?
The canonical SMILES for [(3E,5Z)-6-methylocta-1,3,5-trien-3-yl] thiohypofluorite is C=C/C(=C\C=C(\C)CC)SF.
What is the InChIKey of [(3E,5Z)-6-methylocta-1,3,5-trien-3-yl] thiohypofluorite?
The InChIKey is DATHBZFWENCDNM-MKKAVFGOSA-N. The full InChI is InChI=1S/C9H13FS/c1-4-8(3)6-7-9(5-2)11-10/h5-7H,2,4H2,1,3H3/b8-6-,9-7+.
What are the key properties of [(3E,5Z)-6-methylocta-1,3,5-trien-3-yl] thiohypofluorite?
[(3E,5Z)-6-methylocta-1,3,5-trien-3-yl] thiohypofluorite has a molecular weight of 172.27 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5Z)-6-methylocta-1,3,5-trien-3-yl] thiohypofluorite is sourced from PubChem (CID 142113091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).