10-hept-1-ynylphenoxathiin-10-ium

C19H19OS+ — CID 11559992

IUPAC10-hept-1-ynylphenoxathiin-10-ium
SMILESCCCCCC#C[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C19H19OS/c1-2-3-4-5-10-15-21-18-13-8-6-11-16(18)20-17-12-7-9-14-19(17)21/h6-9,11-14H,2-5H2,1H3/q+1
InChIKeyLZMHJUGKZYQJMR-UHFFFAOYSA-N
MW295.43 g/mol
LogP5.37
Rot. Bonds3

About 10-hept-1-ynylphenoxathiin-10-ium

10-hept-1-ynylphenoxathiin-10-ium (PubChem CID 11559992) has the molecular formula C19H19OS+ and a molecular weight of 295.43 g/mol. Its IUPAC name is 10-hept-1-ynylphenoxathiin-10-ium.

Molecular Properties

Compound Name10-hept-1-ynylphenoxathiin-10-ium
PubChem CID11559992
Molecular FormulaC19H19OS+
Molecular Weight295.43 g/mol
Exact Mass295.12
IUPAC Name10-hept-1-ynylphenoxathiin-10-ium
SMILESCCCCCC#C[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C19H19OS/c1-2-3-4-5-10-15-21-18-13-8-6-11-16(18)20-17-12-7-9-14-19(17)21/h6-9,11-14H,2-5H2,1H3/q+1
InChIKeyLZMHJUGKZYQJMR-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.43
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium
CID 11343049
1,2-bis(oct-1-ynyl)benzene
CID 11087701
tridec-1-ynylbenzene
CID 19991064
dimethyl-oct-1-ynyl-phenylsilane
CID 13357120
ethane;10-hexylphenoxazine
CID 143421722
dec-3-ynylbenzene
CID 13130420
ethane;non-1-ynylbenzene
CID 143616673
10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate
CID 16754899
1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one
CID 164666066
5-pentyl-6H-benzo[b][1,4]benzoxazepine
CID 67833810
CID 71397653
CID 71397653
(2-hex-1-ynylphenyl)-trimethylsilane
CID 139650960

Frequently Asked Questions

What is the IUPAC name of 10-hept-1-ynylphenoxathiin-10-ium?
The IUPAC name of 10-hept-1-ynylphenoxathiin-10-ium (CID 11559992) is 10-hept-1-ynylphenoxathiin-10-ium.
What is the SMILES notation for 10-hept-1-ynylphenoxathiin-10-ium?
The canonical SMILES for 10-hept-1-ynylphenoxathiin-10-ium is CCCCCC#C[S+]1c2ccccc2Oc2ccccc21.
What is the InChIKey of 10-hept-1-ynylphenoxathiin-10-ium?
The InChIKey is LZMHJUGKZYQJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19OS/c1-2-3-4-5-10-15-21-18-13-8-6-11-16(18)20-17-12-7-9-14-19(17)21/h6-9,11-14H,2-5H2,1H3/q+1.
What are the key properties of 10-hept-1-ynylphenoxathiin-10-ium?
10-hept-1-ynylphenoxathiin-10-ium has a molecular weight of 295.43 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hept-1-ynylphenoxathiin-10-ium is sourced from PubChem (CID 11559992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).