acetonitrile;5-[(Z)-but-2-en-2-yl]thianthren-5-ium;perchlorate

C18H18ClNO4S2 — CID 139090223

IUPACacetonitrile;5-[(Z)-but-2-en-2-yl]thianthren-5-ium;perchlorate
SMILESC/C=C(/C)[S+]1c2ccccc2Sc2ccccc21.CC#N.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H15S2.C2H3N.ClHO4/c1-3-12(2)18-15-10-6-4-8-13(15)17-14-9-5-7-11-16(14)18;1-2-3;2-1(3,4)5/h3-11H,1-2H3;1H3;(H,2,3,4,5)/q+1;;/p-1/b12-3-;;
InChIKeyGAGHJYRCLWOUDG-WRHBBANNSA-M
MW411.93 g/mol
LogP0.89
Rot. Bonds1

About acetonitrile;5-[(Z)-but-2-en-2-yl]thianthren-5-ium;perchlorate

acetonitrile;5-[(Z)-but-2-en-2-yl]thianthren-5-ium;perchlorate (PubChem CID 139090223) has the molecular formula C18H18ClNO4S2 and a molecular weight of 411.93 g/mol. Its IUPAC name is acetonitrile;5-[(Z)-but-2-en-2-yl]thianthren-5-ium;perchlorate.

Molecular Properties

Compound Nameacetonitrile;5-[(Z)-but-2-en-2-yl]thianthren-5-ium;perchlorate
PubChem CID139090223
Molecular FormulaC18H18ClNO4S2
Molecular Weight411.93 g/mol
Exact Mass411.04
IUPAC Nameacetonitrile;5-[(Z)-but-2-en-2-yl]thianthren-5-ium;perchlorate
SMILESC/C=C(/C)[S+]1c2ccccc2Sc2ccccc21.CC#N.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H15S2.C2H3N.ClHO4/c1-3-12(2)18-15-10-6-4-8-13(15)17-14-9-5-7-11-16(14)18;1-2-3;2-1(3,4)5/h3-11H,1-2H3;1H3;(H,2,3,4,5)/q+1;;/p-1/b12-3-;;
InChIKeyGAGHJYRCLWOUDG-WRHBBANNSA-M
XLogP0.89
TPSA116.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 10839255
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CID 11211314
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CID 71732753
CID 71732753
CID 139090221
CID 139090221
CID 10839256
CID 10839256
CID 10916610
CID 10916610
CID 10958077
CID 10958077
CID 87785008
CID 87785008
CID 89287683
CID 89287683
CID 90729277
CID 90729277
CID 90737035
CID 90737035
CID 91110524
CID 91110524

Frequently Asked Questions

What is the IUPAC name of acetonitrile;5-[(Z)-but-2-en-2-yl]thianthren-5-ium;perchlorate?
The IUPAC name of acetonitrile;5-[(Z)-but-2-en-2-yl]thianthren-5-ium;perchlorate (CID 139090223) is acetonitrile;5-[(Z)-but-2-en-2-yl]thianthren-5-ium;perchlorate.
What is the SMILES notation for acetonitrile;5-[(Z)-but-2-en-2-yl]thianthren-5-ium;perchlorate?
The canonical SMILES for acetonitrile;5-[(Z)-but-2-en-2-yl]thianthren-5-ium;perchlorate is C/C=C(/C)[S+]1c2ccccc2Sc2ccccc21.CC#N.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of acetonitrile;5-[(Z)-but-2-en-2-yl]thianthren-5-ium;perchlorate?
The InChIKey is GAGHJYRCLWOUDG-WRHBBANNSA-M. The full InChI is InChI=1S/C16H15S2.C2H3N.ClHO4/c1-3-12(2)18-15-10-6-4-8-13(15)17-14-9-5-7-11-16(14)18;1-2-3;2-1(3,4)5/h3-11H,1-2H3;1H3;(H,2,3,4,5)/q+1;;/p-1/b12-3-;;.
What are the key properties of acetonitrile;5-[(Z)-but-2-en-2-yl]thianthren-5-ium;perchlorate?
acetonitrile;5-[(Z)-but-2-en-2-yl]thianthren-5-ium;perchlorate has a molecular weight of 411.93 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;5-[(Z)-but-2-en-2-yl]thianthren-5-ium;perchlorate is sourced from PubChem (CID 139090223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).