5-[(Z)-pent-2-en-2-yl]thianthren-5-ium

C17H17S2+ — CID 11749454

IUPAC5-[(Z)-pent-2-en-2-yl]thianthren-5-ium
SMILESCC/C=C(/C)[S+]1c2ccccc2Sc2ccccc21
InChIInChI=1S/C17H17S2/c1-3-8-13(2)19-16-11-6-4-9-14(16)18-15-10-5-7-12-17(15)19/h4-12H,3H2,1-2H3/q+1/b13-8-
InChIKeyNUZNFPAHNJLHEL-JYRVWZFOSA-N
MW285.46 g/mol
LogP5.50
Rot. Bonds2

About 5-[(Z)-pent-2-en-2-yl]thianthren-5-ium

5-[(Z)-pent-2-en-2-yl]thianthren-5-ium (PubChem CID 11749454) has the molecular formula C17H17S2+ and a molecular weight of 285.46 g/mol. Its IUPAC name is 5-[(Z)-pent-2-en-2-yl]thianthren-5-ium.

Molecular Properties

Compound Name5-[(Z)-pent-2-en-2-yl]thianthren-5-ium
PubChem CID11749454
Molecular FormulaC17H17S2+
Molecular Weight285.46 g/mol
Exact Mass285.08
IUPAC Name5-[(Z)-pent-2-en-2-yl]thianthren-5-ium
SMILESCC/C=C(/C)[S+]1c2ccccc2Sc2ccccc21
InChIInChI=1S/C17H17S2/c1-3-8-13(2)19-16-11-6-4-9-14(16)18-15-10-5-7-12-17(15)19/h4-12H,3H2,1-2H3/q+1/b13-8-
InChIKeyNUZNFPAHNJLHEL-JYRVWZFOSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate
CID 16753820
3-thianthren-5-ium-5-ylpentan-2-one
CID 11617990
10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium
CID 16753912
10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium
CID 16753634
5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium
CID 176904506
2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 88725230
N,N-dimethyl-1-phenylbut-1-en-1-amine
CID 154209474
1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate
CID 138961660
CID 160621349
CID 160621349
5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium
CID 176904485
2-methylbuta-1,3-diene;naphthalene
CID 159864264
2-thianthren-5-ium-5-ylthianthrene
CID 21363359

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-pent-2-en-2-yl]thianthren-5-ium?
The IUPAC name of 5-[(Z)-pent-2-en-2-yl]thianthren-5-ium (CID 11749454) is 5-[(Z)-pent-2-en-2-yl]thianthren-5-ium.
What is the SMILES notation for 5-[(Z)-pent-2-en-2-yl]thianthren-5-ium?
The canonical SMILES for 5-[(Z)-pent-2-en-2-yl]thianthren-5-ium is CC/C=C(/C)[S+]1c2ccccc2Sc2ccccc21.
What is the InChIKey of 5-[(Z)-pent-2-en-2-yl]thianthren-5-ium?
The InChIKey is NUZNFPAHNJLHEL-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H17S2/c1-3-8-13(2)19-16-11-6-4-9-14(16)18-15-10-5-7-12-17(15)19/h4-12H,3H2,1-2H3/q+1/b13-8-.
What are the key properties of 5-[(Z)-pent-2-en-2-yl]thianthren-5-ium?
5-[(Z)-pent-2-en-2-yl]thianthren-5-ium has a molecular weight of 285.46 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-pent-2-en-2-yl]thianthren-5-ium is sourced from PubChem (CID 11749454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).